474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[3x5,3x6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[3x5,6,6]-4:C[3x5,3x6]-4:C[5,5]-3:C-4:	C[3x5,6,6]-4:C[3x5,6,6]-4:C[3x5,6,6]-4:H-1:	C[3x5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]O)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]O)(CCHH)	C[3x5,3x6](C[3x5,6,6]C[3x5,6,6]C[3x5]H)(C[3x5,6,6]C[3x5,6,6]C[5,5]C)(C[3x5,6,6]C[3x5,6,6]C[5,5]H)(H)	C(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]C[5,5])(CCHH)(H)2	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]O)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]O)(CCHH){3|C<4>,5|H<1>}	C[3x5,3x6](C[3x5,6,6]C[3x5,6,6]C[3x5]H)(C[3x5,6,6]C[3x5,6,6]C[5,5]C)(C[3x5,6,6]C[3x5,6,6]C[5,5]H)(H){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]C[5,5])(CCHH)(H)2	120.1860	0.000	1	120.1860	0.000	1	120.1860	0.000	1	120.1860	0.000	1	120.1860	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:2:	4:4:1:1:	C[3x5,6,6]-4:C[3x5,3x6]-4:C[5,5]-3:C-4:	C[3x5,6,6]-4:C[3x5,3x6]-4:C[5,5]-4:O-2:	C[3x5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]O)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]O)(CCHH)	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]C)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]CH)(OH)	C(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]C[5,5])(CCHH)(H)2	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]O)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]O)(CCHH){3|C<4>,5|H<1>}	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]C)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]CH)(OH){1|O<1>,2|C<4>,4|H<1>}	C(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]C[5,5])(CCHH)(H)2	120.4740	0.000	1	120.4740	0.000	1	120.4740	0.000	1	120.4740	0.000	1	120.4740	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[3x5,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	111.9140	0.000	1	111.6747	0.044	3	111.6747	0.044	3	111.6747	0.044	3	111.6747	0.044	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[3x5,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	111.5930	0.000	1	111.6747	0.044	3	111.6747	0.044	3	111.6747	0.044	3	111.6747	0.044	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[3x5,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	111.5170	0.000	1	111.6747	0.044	3	111.6747	0.044	3	111.6747	0.044	3	111.6747	0.044	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Cl)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Cl)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3){2|C<3>,5|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	107.7590	0.000	1	107.7590	0.000	1	108.2627	0.191	3	108.2627	0.191	3	108.2627	0.191	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Ga)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Ga)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3){2|C<3>,5|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	108.5310	0.000	1	108.5310	0.000	1	108.2627	0.191	3	108.2627	0.191	3	108.2627	0.191	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]I)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]I)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3){2|C<3>,5|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	108.4980	0.000	1	108.4980	0.000	1	108.2627	0.191	3	108.2627	0.191	3	108.2627	0.191	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[4,5,5,6,6]-4:C[3x5,6,6]-4:C[5]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3){1|P<4>,2|C<3>,4|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	113.1470	0.000	1	113.2357	0.058	3	113.2357	0.058	3	113.2357	0.058	3	113.2357	0.058	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[4,5,5,6,6]-4:C[3x5,6,6]-4:C[5]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3){1|P<4>,2|C<3>,4|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	113.5080	0.000	1	113.2357	0.058	3	113.2357	0.058	3	113.2357	0.058	3	113.2357	0.058	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[4,5,5,6,6]-4:C[3x5,6,6]-4:C[5]-3:C-4:	C[3x5,6,6]-4:H-1:H-1:H-1:	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3)	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3){1|P<4>,2|C<3>,4|C<4>}	C(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C[3x5,6])(H)3	113.0520	0.000	1	113.2357	0.058	3	113.2357	0.058	3	113.2357	0.058	3	113.2357	0.058	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6,6]	C	3:4:3:4:	4:4:4:4:	4:1:1:1:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	115.3480	0.000	1	117.8950	4.870	3	117.8950	4.870	3	117.8950	4.870	3	117.8850	1.913	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6,6]	C	3:4:3:4:	4:4:4:4:	4:1:1:1:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	119.1010	0.000	1	117.8950	4.870	3	117.8950	4.870	3	117.8950	4.870	3	117.8850	1.913	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6,6]	C	3:4:3:4:	4:4:4:4:	4:1:1:1:	P[4,5,5,6,6]-3:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	C[3x5,6](P[4,5,5,6,6]C[4,5,5,6,6]P[4,5,3x6])(C[3x5,6,6]C[5,5,3x6]C[5,5,6,6]C)(C[5,6]C[5,6]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C(C[3x5,6]P[4,5,5,6,6]C[3x5,6,6]C[5,6])(H)3	119.2360	0.000	1	117.8950	4.870	3	117.8950	4.870	3	117.8950	4.870	3	117.8850	1.913	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[3x5,6,6]-4:C[4,5,5,6]-4:O[5,5]-2:C-4:	C[3x5,6]-4:C[3x5,6]-4:C[3x5,6,6]-4:H-1:	C[3x5,6]-4:F-1:F-1:F-1:	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(CF3)	C[3x5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[3x5,6]C[4,5,5,6]O[5,5]C)(C[3x5,6,6]C[3x5,6]2H)(H)	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(F)3	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(CF3){1|O<2>,3|C<4>,4|H<1>}	C[3x5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[3x5,6]C[4,5,5,6]O[5,5]C)(C[3x5,6,6]C[3x5,6]2H)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(F)3	116.7610	0.000	1	116.7610	0.000	1	116.7610	0.000	1	116.7610	0.000	1	117.8850	1.913	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6,6]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[3x5,6,6]-4:C[4,5,5,6]-4:O[5,5]-2:C-4:	C[3x5,6]-4:C[3x5,6]-4:C[3x5,6,6]-4:H-1:	C[3x5,6]-4:C-4:H-1:H-1:	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(CCHH)	C[3x5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[3x5,6]C[4,5,5,6]O[5,5]C)(C[3x5,6,6]C[3x5,6]2H)(H)	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(CHHO)(H)2	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(CCHH){4|C<4>,4|H<1>}	C[3x5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[3x5,6]C[4,5,5,6]O[5,5]C)(C[3x5,6,6]C[3x5,6]2H)(H){3|C<4>,5|H<1>}	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(CHHO)(H)2	118.3490	0.134	2	118.3490	0.018	2	118.3490	0.018	2	118.3490	0.018	2	117.8850	1.913	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[3x5,6,6]-4:C[3x5,6]-4:C[5,5]-4:C-4:	C[5,5,6,6]-4:C[3x5,6]-4:C[5,6]-4:C[5]-3:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3x5,6,6]C[5,5,6,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5,5]C[5,5,6]HO)(CH3)	C[3x5,6,6](C[5,5,6,6]C[5,5,6]C[5]C[6])(C[3x5,6]C[3x5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]O)	C(C[3x5,6]C[3x5,6,6]C[3x5,6]C[5,5])(H)3	C[3x5,6](C[3x5,6,6]C[5,5,6,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5,5]C[5,5,6]HO)(CH3){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3x5,6,6](C[5,5,6,6]C[5,5,6]C[5]C[6])(C[3x5,6]C[3x5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]O){1|N<3>,1|O<1>,2|O<2>,3|C<4>,5|H<1>}	C(C[3x5,6]C[3x5,6,6]C[3x5,6]C[5,5])(H)3	118.0510	0.000	1	118.0510	0.000	1	118.0510	0.000	1	118.0510	0.000	1	117.8850	1.913	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[3x5,6,6]-4:C[3x5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:O[5,6]-2:C[5]-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3x5,6,6]C[5,5,6,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5,5]C[5,5,6]HO)(CH3)	C[3x5,6](C[3x5,6]C[3x5,6,6]C[5,5]C)(C[5,5,6]C[5,6]C[5]N[6])(O[5,6]C[5,5,6])(C[5]O[5]HH)	C(C[3x5,6]C[3x5,6,6]C[3x5,6]C[5,5])(H)3	C[3x5,6](C[3x5,6,6]C[5,5,6,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5,5]C[5,5,6]HO)(CH3){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3x5,6](C[3x5,6]C[3x5,6,6]C[5,5]C)(C[5,5,6]C[5,6]C[5]N[6])(O[5,6]C[5,5,6])(C[5]O[5]HH){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[3x5,6]C[3x5,6,6]C[3x5,6]C[5,5])(H)3	117.4970	0.000	1	117.4970	0.000	1	117.4970	0.000	1	117.4970	0.000	1	121.7743	13.725	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:C[3,5,6]-4:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3x5,6]C[5,5,6,6]C[3,5,6]H)(C[5,5,6,6]C[3,5,6]C[5,6,6]H)(C[5,5,6]C[5,5,6]C[5,5]H)(CH3)	C[3x5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]C)(C[5,5,6,6]C[5,5,6]C[5,6,6]C)(C[3,5,6]C[3,5,6]C[3]H)(H)	C(C[3x5,6]C[5,5,6,6]C[3x5,6]C[5,5,6])(H)3	C[3x5,6](C[3x5,6]C[5,5,6,6]C[3,5,6]H)(C[5,5,6,6]C[3,5,6]C[5,6,6]H)(C[5,5,6]C[5,5,6]C[5,5]H)(CH3){1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C[3x5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]C)(C[5,5,6,6]C[5,5,6]C[5,6,6]C)(C[3,5,6]C[3,5,6]C[3]H)(H){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[3x5,6]C[5,5,6,6]C[3x5,6]C[5,5,6])(H)3	123.9130	0.081	2	123.9130	0.006	2	123.9130	0.006	2	123.9130	0.006	2	121.7743	13.725	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[4x5]	C	3:4:2:4:	4:3:3:4:	4:4:4:4:	P[3,5,5,6]-3:C[4x5]-4:P[5,6]-2:C-4:	C[3x5,6]-4:P[3x5,6]-3:P[5,5]-3:C-4:	C[3x5,6]-4:C-4:C-4:C-4:	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3)	C[4x5](C[3x5,6]P[3,5,5,6]P[5,6]C)(P[3x5,6]C[3,5,5,6]C[5,6])(P[5,5]P[3,5,5]O)(CC3)	C(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3){1|Cr<6>,1|O<1>,2|C<4>}	C[4x5](C[3x5,6]P[3,5,5,6]P[5,6]C)(P[3x5,6]C[3,5,5,6]C[5,6])(P[5,5]P[3,5,5]O)(CC3){1|Cr<6>,2|C<4>}	C(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	125.2610	0.000	1	125.2610	0.000	1	125.2610	0.000	1	125.2610	0.000	1	121.5447	10.505	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[4x5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[3x5,6]-4:P[5,5]-3:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3,5,5,6]C[3,5,5,6]P[3,5,5]C)(C[4x5]C[3x5,6]P[5,5]H)(C[5,6]C[5,6]C)(CH3)	C[4x5](C[3x5,6]C[3,5,5,6]C[5,6]C)2(P[5,5]P[3,5,5]C[5])(H)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(H)3	C[3x5,6](C[3,5,5,6]C[3,5,5,6]P[3,5,5]C)(C[4x5]C[3x5,6]P[5,5]H)(C[5,6]C[5,6]C)(CH3){1|Mo<6>,1|C<3>,3|C<4>}	C[4x5](C[3x5,6]C[3,5,5,6]C[5,6]C)2(P[5,5]P[3,5,5]C[5])(H){1|Mo<6>,2|C<3>,5|C<4>}	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(H)3	120.0690	0.000	1	120.0690	0.000	1	120.0690	0.000	1	120.0690	0.000	1	121.5447	10.505	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[4x5]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[3x5,6]-4:C[5,5]-4:H-1:	C[3x5,6]-4:C-3:H-1:H-1:	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]C)(C[4x5]C[3x5,6]C[5,5]H)(C[5,6]O[5,6]O)(CCHH)	C[4x5](C[3x5,6]C[3,5,5,6]C[5,6]C)(C[3x5,6]C[3,5,5,6]O[5,6]H)(C[5,5]C[3,5,5]HH)(H)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]C)(C[4x5]C[3x5,6]C[5,5]H)(C[5,6]O[5,6]O)(CCHH){5|H<1>}	C[4x5](C[3x5,6]C[3,5,5,6]C[5,6]C)(C[3x5,6]C[3,5,5,6]O[5,6]H)(C[5,5]C[3,5,5]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	119.3040	0.000	1	119.3040	0.000	1	119.3040	0.000	1	119.3040	0.000	1	121.5447	10.505	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-4:C-4:	C[3x5,6]-4:C[3,5,6]-4:C[5,6,6]-3:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3x5,6]C[5,5,6,6]C[3,5,6]H)(C[5,5,6,6]C[3,5,6]C[5,6,6]H)(C[5,5,6]C[5,5,6]C[5,5]H)(CH3)	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[3]H)(C[5,6,6]C[5,5,6,6]O)(H)	C(C[3x5,6]C[5,5,6,6]C[3x5,6]C[5,5,6])(H)3	C[3x5,6](C[3x5,6]C[5,5,6,6]C[3,5,6]H)(C[5,5,6,6]C[3,5,6]C[5,6,6]H)(C[5,5,6]C[5,5,6]C[5,5]H)(CH3){1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[3]H)(C[5,6,6]C[5,5,6,6]O)(H){3|C<4>,5|H<1>}	C(C[3x5,6]C[5,5,6,6]C[3x5,6]C[5,5,6])(H)3	114.1440	0.542	2	114.1440	0.293	2	114.1440	0.293	2	114.1440	0.293	2	114.1440	0.293	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:2:4:	4:2:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:O[5,5]-2:C-4:	C[3x5,6]-4:O[5,6]-2:C[5]-4:H-1:	C[3x5,6]-4:O-2:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]O[5,6]C[5]H)(O[5,5]C[5,5,6,6])(CHHO)	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(O[5,6]C[5,5,6,6])(C[5]C[5]HH)(H)	C(C[3x5,6]C[5,5,6]2O[5,5])(OH)(H)2	C[3x5,6](C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]O[5,6]C[5]H)(O[5,5]C[5,5,6,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(O[5,6]C[5,5,6,6])(C[5]C[5]HH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[3x5,6]C[5,5,6]2O[5,5])(OH)(H)2	117.1645	0.202	2	117.1645	0.041	2	117.1645	0.041	2	117.1645	0.041	2	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:4:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:O[5,5]-2:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[3x5,6]-4:O-2:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]O[5,6]C[5]H)(O[5,5]C[5,5,6,6])(CHHO)	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3)	C(C[3x5,6]C[5,5,6]2O[5,5])(OH)(H)2	C[3x5,6](C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]O[5,6]C[5]H)(O[5,5]C[5,5,6,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[3x5,6]C[5,5,6]2O[5,5])(OH)(H)2	118.7670	0.134	2	118.7670	0.018	2	118.7670	0.018	2	118.7670	0.018	2	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:3:4:	4:4:2:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:N[5,5,6]-3:C-4:	C[3x5,6]-4:C[5,6]-4:O[5,6]-2:H-1:	C[3x5,6]-4:C-4:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6,6]C[5])(CCHH)	C[5,5,6](C[3x5,6]C[5,5,6]N[5,5,6]C)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(H)	C(C[3x5,6]C[5,5,6]2N[5,5,6])(CCHH)(H)2	C[3x5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6,6]C[5])(CCHH){1|C<4>,1|O<2>,7|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]N[5,5,6]C)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[3x5,6]C[5,5,6]2N[5,5,6])(CCHH)(H)2	116.2800	0.000	1	116.2800	0.000	1	116.2800	0.000	1	116.2800	0.000	1	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[4,3x5]-4:C[5,5,6]-4:C[5,6]-3:C-4:	C[4,5,5,6]-4:C[3x5,6]-4:C-3:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[4,3x5]C[4,5,5,6]P[4,5]C)(C[5,5,6]C[4,5,5,6]CH)(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[4,5,5,6]C[4,5,5,6]P[4,5]H)(C[3x5,6]C[4,3x5]C[5,6]C)(COO)(H)	C(C[3x5,6]C[4,3x5]C[5,5,6]C[5,6])(H)3	C[3x5,6](C[4,3x5]C[4,5,5,6]P[4,5]C)(C[5,5,6]C[4,5,5,6]CH)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|O<2>,1|W<6>,2|C<4>}	C[5,5,6](C[4,5,5,6]C[4,5,5,6]P[4,5]H)(C[3x5,6]C[4,3x5]C[5,6]C)(COO)(H){1|C<3>,1|O<2>,1|W<6>,3|C<4>}	C(C[3x5,6]C[4,3x5]C[5,5,6]C[5,6])(H)3	118.8480	0.000	1	118.8480	0.000	1	118.8480	0.000	1	118.8480	0.000	1	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:N[5,5,6]-3:C-4:	C[5,5,6,6]-4:C[3x5,6]-4:C[5]-4:H-1:	C[3x5,6]-4:C-4:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6,6]C[5])(CCHH)	C[5,5,6](C[5,5,6,6]C[5,6,6]O[5,6]O[5])(C[3x5,6]C[5,5,6]N[5,5,6]C)(C[5]C[5]HH)(H)	C(C[3x5,6]C[5,5,6]2N[5,5,6])(CCHH)(H)2	C[3x5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6,6]C[5])(CCHH){1|C<4>,1|O<2>,7|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]O[5,6]O[5])(C[3x5,6]C[5,5,6]N[5,5,6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[3x5,6]C[5,5,6]2N[5,5,6])(CCHH)(H)2	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:O[5]-2:O-2:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[3x5,6]HH)(O[5]C[5])(OH)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3){2|C<4>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[3x5,6]HH)(O[5]C[5])(OH){1|O<2>,2|H<1>,4|C<4>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	114.6415	0.153	2	114.6415	0.024	2	114.6415	0.024	2	114.6415	0.024	2	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-3:	C[3x5,6]-4:C-4:C-4:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]CO)(O[5]C[5])(CCH)	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]CO)(O[5]C[5])(CCH){1|C<4>,1|O<1>,4|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	116.6995	2.493	2	116.6995	6.213	2	116.6995	6.213	2	116.6995	6.213	2	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3){1|C<4>,1|S<1>,2|C<3>,5|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	114.4830	0.116	2	114.4830	0.013	2	114.7146	0.400	7	114.7146	0.400	7	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<4>,1|S<1>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3){1|C<4>,1|S<1>,5|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	114.8072	0.748	5	114.8072	0.559	5	114.7146	0.400	7	114.7146	0.400	7	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[3x5,6]-4:C-4:C-4:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(H)	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	115.3245	0.387	2	115.3245	0.150	2	115.3245	0.150	2	115.3245	0.150	2	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5,5]-4:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3x5,6]C[5,5,6,6]C[3,5,6]H)(C[5,5,6,6]C[3,5,6]C[5,6,6]H)(C[5,5,6]C[5,5,6]C[5,5]H)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]C)(C[5,5,6]C[5,5,6,6]O[5]C)(C[5,5]C[5,5]O[5]H)(H)	C(C[3x5,6]C[5,5,6,6]C[3x5,6]C[5,5,6])(H)3	C[3x5,6](C[3x5,6]C[5,5,6,6]C[3,5,6]H)(C[5,5,6,6]C[3,5,6]C[5,6,6]H)(C[5,5,6]C[5,5,6]C[5,5]H)(CH3){1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]C)(C[5,5,6]C[5,5,6,6]O[5]C)(C[5,5]C[5,5]O[5]H)(H){3|C<3>,3|C<4>,3|H<1>}	C(C[3x5,6]C[5,5,6,6]C[3x5,6]C[5,5,6])(H)3	109.6235	0.397	2	109.6235	0.157	2	109.6235	0.157	2	111.5468	1.394	9	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	112.2865	0.045	2	112.0963	0.247	7	112.0963	0.247	7	111.5468	1.394	9	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<4>,1|S<1>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	112.0202	0.587	5	112.0963	0.247	7	112.0963	0.247	7	111.5468	1.394	9	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3){2|C<4>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3){2|H<1>,2|O<2>,4|C<4>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	117.3455	0.100	2	117.3455	0.010	2	117.3455	0.010	2	117.3455	0.010	2	114.7600	6.598	31	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:P[5,5,6]-4:H-1:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	113.7970	0.301	2	113.8573	0.465	7	113.8573	0.465	7	113.8573	0.465	7	115.1904	3.615	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:P[5,5,6]-4:H-1:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<4>,1|S<1>,5|H<1>}	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	113.8814	0.820	5	113.8573	0.465	7	113.8573	0.465	7	113.8573	0.465	7	115.1904	3.615	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:H-1:H-1:	C[3x5,6]-4:C-4:C-4:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH)	C[5,5](C[3x5,6]C[5,5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[3x5,6]C[5,5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	118.0445	1.879	2	118.0445	3.530	2	118.0445	3.530	2	118.0445	3.530	2	115.1904	3.615	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3x5,6,6]-4:C[3x5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:O-2:H-1:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[3x5,6,6]C[5,5,6,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5,5]C[5,5,6]HO)(CH3)	C[5,5](C[3x5,6]C[3x5,6,6]C[3x5,6]C)(C[5,5,6]C[5,5,6,6]O[5,6]H)(OH)(H)	C(C[3x5,6]C[3x5,6,6]C[3x5,6]C[5,5])(H)3	C[3x5,6](C[3x5,6,6]C[5,5,6,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]O[5,6]C[5])(C[5,5]C[5,5,6]HO)(CH3){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[5,5](C[3x5,6]C[3x5,6,6]C[3x5,6]C)(C[5,5,6]C[5,5,6,6]O[5,6]H)(OH)(H){2|C<3>,4|C<4>}	C(C[3x5,6]C[3x5,6,6]C[3x5,6]C[5,5])(H)3	115.9830	0.000	1	115.9830	0.000	1	115.9830	0.000	1	115.9830	0.000	1	115.1904	3.615	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[3x5,6]-4:C[3x5,6]-4:C-4:O-2:	C[3x5,6]-4:H-1:H-1:H-1:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]2C)(CHHO)(OH)	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3){2|C<4>,5|H<1>}	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]2C)(CHHO)(OH){3|H<1>,3|O<2>,5|C<4>}	C(C[3x5,6]C[5,5,6]2C[5,5])(H)3	116.6060	0.270	2	116.6060	0.073	2	116.6060	0.073	2	116.6060	0.073	2	115.1904	3.615	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:H-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2H)2(C[5,5]C[5,6a]2O)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2H)2(C[5,5]C[5,6a]2O)(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H){1|O<1>,2|H<1>,7|C<3>}	C(C[3x5]C[5,5]3)(H)3	111.8360	0.631	2	111.8360	0.398	2	112.4696	0.768	20	112.5508	0.868	21	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:H-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2H)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2H)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H){2|C<4>,2|H<1>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	112.5532	0.962	8	112.5400	0.782	18	112.4696	0.768	20	112.5508	0.868	21	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:H-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2H)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2H)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H){2|H<1>,8|C<3>}	C(C[3x5]C[5,5]3)(H)3	113.2373	0.334	3	112.5400	0.782	18	112.4696	0.768	20	112.5508	0.868	21	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:H-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2H)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2H)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(H){4|H<1>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	112.2260	0.862	7	112.5400	0.782	18	112.4696	0.768	20	112.5508	0.868	21	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:O-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2H)2(C[5,5]C[5,6a]2O)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(O)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2H)2(C[5,5]C[5,6a]2O)(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(O){2|H<1>,8|C<3>}	C(C[3x5]C[5,5]3)(H)3	114.1750	0.000	1	114.1750	0.000	1	114.1750	0.000	1	112.5508	0.868	21	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH){1|Br<1>,1|H<1>,2|C<4>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	112.5493	2.660	3	112.3358	2.384	14	112.3953	0.852	52	112.3953	0.852	52	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH){2|C<4>,2|H<1>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	112.2775	1.291	11	112.3358	2.384	14	112.3953	0.852	52	112.3953	0.852	52	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3){1|Br<1>,1|H<1>,2|C<4>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	111.6100	0.619	2	112.4173	0.334	38	112.3953	0.852	52	112.3953	0.852	52	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3){1|H<1>,1|O<2>,2|C<4>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	113.1710	0.000	1	112.4173	0.334	38	112.3953	0.852	52	112.3953	0.852	52	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3)	C(C[3x5]C[5,5]3)(H)3	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3){2|C<4>,2|H<1>,6|C<3>}	C(C[3x5]C[5,5]3)(H)3	112.4419	0.545	35	112.4173	0.334	38	112.3953	0.852	52	112.3953	0.852	52	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[3,5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3x5]-4:C[5]-3:O[5]-2:H-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[3,5,5]C[3,5]2H)(C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(CH3)	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]O)(O[5]C[5])(H)	C(C[3x5]C[3,5,5]C[5,5]2)(H)3	C[3x5](C[3,5,5]C[3,5]2H)(C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(CH3){1|C<4>,2|O<1>,3|H<1>}	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]O)(O[5]C[5])(H){1|O<1>,2|C<4>,3|H<1>}	C(C[3x5]C[3,5,5]C[5,5]2)(H)3	113.6450	0.453	2	113.6450	0.205	2	113.6450	0.205	2	113.6450	0.205	2	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:3:2:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3x5]-4:C[5]-3:O[5]-2:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH)	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]H)(O[5]C[5])(H)	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]H)(O[5]C[5])(H){2|H<1>,5|C<4>}	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	114.4670	0.682	2	114.4670	0.465	2	114.4670	0.465	2	114.4670	0.465	2	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3,5]-4:C[3x5]-4:O[5]-2:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH)	C[5,5](C[3,5]C[3,5]O[3]H)(C[3x5]C[5,5]2C)(O[5]C[5])(H)	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH){3|C<4>,3|H<1>,3|O<2>}	C[5,5](C[3,5]C[3,5]O[3]H)(C[3x5]C[5,5]2C)(O[5]C[5])(H){2|H<1>,5|C<4>}	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	113.1510	0.000	1	113.1510	0.000	1	113.1510	0.000	1	113.1510	0.000	1	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3x5]-4:C[5]-4:C[5]-3:H-1:	C[3x5]-4:H-1:H-1:H-1:	C[3x5](C[3,5,5]C[3,5]2H)(C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(CH3)	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]CH)(C[5]O[5]O)(H)	C(C[3x5]C[3,5,5]C[5,5]2)(H)3	C[3x5](C[3,5,5]C[3,5]2H)(C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(CH3){1|C<4>,2|O<1>,3|H<1>}	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]CH)(C[5]O[5]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[3x5]C[3,5,5]C[5,5]2)(H)3	115.2655	0.037	2	115.2655	0.001	2	115.2655	0.001	2	115.2655	0.001	2	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3x5]-4:C[5]-4:C[5]-3:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH)	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]HO)(C[5]C[5]C)(H)	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]HO)(C[5]C[5]C)(H){1|C<4>,1|O<2>,5|H<1>}	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	113.3580	0.016	2	113.3580	0.000	2	113.3580	0.000	2	113.3580	0.000	2	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3,5]-4:C[5,5]-4:C[3x5]-4:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH)	C[5,5](C[3,5]C[3,5]O[3]C)(C[5,5]C[5]O[5]2)(C[3x5]C[5,5]2C)(H)	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH){3|C<4>,3|H<1>,3|O<2>}	C[5,5](C[3,5]C[3,5]O[3]C)(C[5,5]C[5]O[5]2)(C[3x5]C[5,5]2C)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	113.6830	0.000	1	113.6830	0.000	1	113.6830	0.000	1	113.9035	0.125	4	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH)	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5,5]HH)(H)	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH){3|C<4>,3|H<1>,3|O<2>}	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5,5]HH)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	113.5600	0.000	1	113.5600	0.000	1	113.9770	0.156	3	113.9035	0.125	4	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[3x5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[3x5]-4:C-4:H-1:H-1:	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH)	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	114.1855	0.224	2	114.1855	0.050	2	113.9770	0.156	3	113.9035	0.125	4	112.6786	1.119	86	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[4x5,6]	C[5,5,6,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[4,4x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-3:C-4:	C[4x5,6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[4x5,6]-4:C-4:H-1:H-1:	C[4x5,6](C[4,4x5,6]C[4,5,5,6,6]C[4,5]C[5,6])(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,5,6]C[4,5,5,6]O)(CCHH)	C[5,5,6,6](C[4x5,6]C[4,4x5,6]C[5,5,6]C)(C[5,6,6]C[4,5,5,6,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[4x5,6]C[4,4x5,6]C[5,5,6,6]C[5,5,6])(CCHH)(H)2	C[4x5,6](C[4,4x5,6]C[4,5,5,6,6]C[4,5]C[5,6])(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,5,6]C[4,5,5,6]O)(CCHH){1|O<2>,2|C<4>,7|H<1>}	C[5,5,6,6](C[4x5,6]C[4,4x5,6]C[5,5,6]C)(C[5,6,6]C[4,5,5,6,6]HH)(C[5,6]C[5,6]HH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[4x5,6]C[4,4x5,6]C[5,5,6,6]C[5,5,6])(CCHH)(H)2	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[4x5]	C[3x5,6]	C	4:3:3:4:	3:4:2:4:	4:4:4:4:	C[3x5,6]-4:P[3x5,6]-3:P[5,5]-3:C-4:	P[3,5,5,6]-3:C[4x5]-4:P[5,6]-2:C-4:	C[4x5]-4:C-4:C-4:C-4:	C[4x5](C[3x5,6]P[3,5,5,6]P[5,6]C)(P[3x5,6]C[3,5,5,6]C[5,6])(P[5,5]P[3,5,5]O)(CC3)	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3)	C(C[4x5]C[3x5,6]P[3x5,6]P[5,5])(CH3)3	C[4x5](C[3x5,6]P[3,5,5,6]P[5,6]C)(P[3x5,6]C[3,5,5,6]C[5,6])(P[5,5]P[3,5,5]O)(CC3){1|Cr<6>,2|C<4>}	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3){1|Cr<6>,1|O<1>,2|C<4>}	C(C[4x5]C[3x5,6]P[3x5,6]P[5,5])(CH3)3	123.6220	0.000	1	123.6220	0.000	1	123.6220	0.000	1	123.6220	0.000	1	121.8080	6.581	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[4x5]	C[3x5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[4x5,6]-4:C[3x5,6]-4:O[5,5]-2:C-4:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:H-1:	C[4x5]-4:H-1:H-1:H-1:	C[4x5](C[4x5,6]C[3,5,5,6]C[5,5,6]C[5])(C[3x5,6]C[3,5,5,6]C[5,6]H)(O[5,5]C[3,5,5])(CH3)	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]H)(C[4x5]C[4x5,6]O[5,5]C)(C[5,6]C[5,5,6]H)(H)	C(C[4x5]C[3x5,6]C[4x5,6]O[5,5])(H)3	C[4x5](C[4x5,6]C[3,5,5,6]C[5,5,6]C[5])(C[3x5,6]C[3,5,5,6]C[5,6]H)(O[5,5]C[3,5,5])(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]H)(C[4x5]C[4x5,6]O[5,5]C)(C[5,6]C[5,5,6]H)(H){2|C<3>,2|C<4>}	C(C[4x5]C[3x5,6]C[4x5,6]O[5,5])(H)3	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	121.8080	6.581	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[4x5]	C[4x5,6]	C	4:4:2:4:	4:4:3:3:	4:1:1:1:	C[4x5,6]-4:C[3x5,6]-4:O[5,5]-2:C-4:	C[3,5,5,6]-4:C[4x5]-4:C[5,5,6]-3:C[5]-3:	C[4x5]-4:H-1:H-1:H-1:	C[4x5](C[4x5,6]C[3,5,5,6]C[5,5,6]C[5])(C[3x5,6]C[3,5,5,6]C[5,6]H)(O[5,5]C[3,5,5])(CH3)	C[4x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]C)(C[4x5]C[3x5,6]O[5,5]C)(C[5,5,6]C[5,6]C[5])(C[5]O[5]O)	C(C[4x5]C[3x5,6]C[4x5,6]O[5,5])(H)3	C[4x5](C[4x5,6]C[3,5,5,6]C[5,5,6]C[5])(C[3x5,6]C[3,5,5,6]C[5,6]H)(O[5,5]C[3,5,5])(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[4x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]C)(C[4x5]C[3x5,6]O[5,5]C)(C[5,5,6]C[5,6]C[5])(C[5]O[5]O){1|C<4>,5|H<1>}	C(C[4x5]C[3x5,6]C[4x5,6]O[5,5])(H)3	118.9630	0.000	1	118.9630	0.000	1	118.9630	0.000	1	118.9630	0.000	1	118.9630	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,3x6]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,3x6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[5,6]-4:C[6,6]-4:C[6]-4:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C[5,3x6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6]C[5]N[6]O)(C[6,6]C[3x6]HH)(C[6]C[6]HO)	C(C[5,3x6]C[5,3x6]C[5,6,6]C[6,6])(CCHH)(H)2	C[5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|N<3>,1|O<1>,2|C<4>,2|O<2>,7|H<1>}	C[5,3x6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6]C[5]N[6]O)(C[6,6]C[3x6]HH)(C[6]C[6]HO){2|O<1>,4|C<4>,4|H<1>}	C(C[5,3x6]C[5,3x6]C[5,6,6]C[6,6])(CCHH)(H)2	117.5340	0.833	2	117.5340	0.694	2	117.5340	0.694	2	117.5340	0.694	2	117.5340	0.694	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:3:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-3:O[5]-2:H-1:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]H)(C[6,6]C[6,6]H)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]O)(O[5]C[5])(H)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]H)(C[6,6]C[6,6]H)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]O)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-4:O[5]-2:O-2:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[5,6,6]C[5]C)(C[5,6,6]C[6,6]O[5]O)(C[6,6]C[6,6]O)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[5,3x6]HO)(O[5]C[5])(OH)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[5,6,6]C[5]C)(C[5,6,6]C[6,6]O[5]O)(C[6,6]C[6,6]O)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[5,3x6]HO)(O[5]C[5])(OH){1|O<1>,2|H<1>,4|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	111.4040	0.000	1	111.4040	0.000	1	111.4040	0.000	1	111.4040	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:H-1:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]H)(C[6,6]C[6,6]H)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]CH)(C[5]O[5]O)(H)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]H)(C[6,6]C[6,6]H)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]CH)(C[5]O[5]O)(H){2|C<3>,3|H<1>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	111.7770	0.000	1	111.7770	0.000	1	111.7770	0.000	1	111.7770	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:3:1:	4:4:1:1:	C[5,3x6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:H-1:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C[5,6,6](C[5,3x6]C[5,3x6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5,6]O)(H)	C(C[5,3x6]C[5,3x6]C[5,6,6]C[6,6])(CCHH)(H)2	C[5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|N<3>,1|O<1>,2|C<4>,2|O<2>,7|H<1>}	C[5,6,6](C[5,3x6]C[5,3x6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5,6]O)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,3x6]C[5,3x6]C[5,6,6]C[6,6])(CCHH)(H)2	110.1300	0.536	2	110.1300	0.287	2	110.1300	0.287	2	110.1300	0.287	2	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHH)	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|C<4>,1|O<1>,8|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	116.7680	0.000	1	116.7680	0.000	1	117.0705	0.654	4	117.0705	0.654	4	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO)	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|C<4>,1|O<1>,8|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO){1|O<1>,2|C<4>,4|H<1>}	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	117.1713	0.959	3	117.1713	0.920	3	117.0705	0.654	4	117.0705	0.654	4	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(H)	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|C<4>,1|O<1>,8|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(H){1|H<1>,2|O<1>,3|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	108.5058	0.615	4	108.5058	0.379	4	108.5058	0.379	4	108.5058	0.379	4	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,3x6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[5,6,6]C[5]C)(C[5,6,6]C[6,6]O[5]O)(C[6,6]C[6,6]O)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[5,6,6]C[5]C)(C[5,6,6]C[6,6]O[5]O)(C[6,6]C[6,6]O)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	114.2960	0.000	1	114.2960	0.000	1	114.2960	0.000	1	114.2960	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:2:2:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:O[6,6]-2:O[5]-2:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]O[6,6]O[5]C)2(C[6,6]C[6,6]HH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]C[3x6])(O[5]O[5])(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]O[6,6]O[5]C)2(C[6,6]C[6,6]HH)(CH3){1|C<4>,2|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]C[3x6])(O[5]O[5])(CH3){1|O<2>,2|H<1>,3|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	112.3350	0.198	2	112.3350	0.039	2	112.3350	0.039	2	112.3350	0.039	2	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:O[6,6]-2:C[5]-3:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,4|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	108.1800	0.000	1	108.8203	0.312	3	108.8203	0.312	3	108.8203	0.312	3	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:O[6,6]-2:C[5]-3:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|W<6>,4|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	109.2050	0.000	1	108.8203	0.312	3	108.8203	0.312	3	108.8203	0.312	3	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:O[6,6]-2:C[5]-3:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,4|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	109.0760	0.000	1	108.8203	0.312	3	108.8203	0.312	3	108.8203	0.312	3	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:2:2:	4:4:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,3x6]-4:C[6,6]-4:O[5]-2:O[5]-2:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH)	C[5,6,6](C[5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(O[5]C[5])2	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH){1|O<1>,1|O<2>,4|C<4>,9|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(O[5]C[5])2{1|C<3>,4|C<4>,6|H<1>}	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3){1|Cr<6>,1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	111.8560	0.000	1	111.5690	0.217	3	111.5690	0.217	3	111.5690	0.217	3	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3){1|H<1>,1|W<6>,2|C<3>,2|O<2>,3|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	111.0320	0.000	1	111.5690	0.217	3	111.5690	0.217	3	111.5690	0.217	3	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,3x6]-4:H-1:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3)	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3){1|Mo<6>,1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C(C[5,3x6]C[5,6,6]2C[6,6])(H)3	111.8190	0.000	1	111.5690	0.217	3	111.5690	0.217	3	111.5690	0.217	3	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH)	C[5,6,6](C[5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(H)	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH){1|O<1>,1|O<2>,4|C<4>,9|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C[5]-3:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH)	C[5,6,6](C[5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(C[5]C[5]O[5]H)(C[5]C[5]O)	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH){1|O<1>,1|O<2>,4|C<4>,9|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(C[5]C[5]O[5]H)(C[5]C[5]O){1|N<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	115.7540	0.000	1	115.7540	0.000	1	115.7540	0.000	1	115.7540	0.000	1	111.7504	9.465	25	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[5,5,3x6]-4:H-1:H-1:H-1:	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Cl)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Cl)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3){2|C<3>,5|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	120.4080	0.000	1	120.4080	0.000	1	119.7413	0.390	3	119.7413	0.390	3	119.7413	0.390	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[5,5,3x6]-4:H-1:H-1:H-1:	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Ga)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]Ga)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3){2|C<3>,5|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	119.1700	0.000	1	119.1700	0.000	1	119.7413	0.390	3	119.7413	0.390	3	119.7413	0.390	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	P[4,5,3x6]-4:C[3x5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[5,5,3x6]-4:H-1:H-1:H-1:	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]I)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	C[5,5,3x6](P[4,5,3x6]P[4,5,5,6,6]C[4,5,6]I)(C[3x5,6,6]C[5,5,6,6]C[3x5,6]C)(C[5,6]C[5,6]C)(CH3){2|C<3>,5|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C(C[5,5,3x6]C[3x5,6,6]P[4,5,3x6]C[5,6])(H)3	119.6460	0.000	1	119.6460	0.000	1	119.7413	0.390	3	119.7413	0.390	3	119.7413	0.390	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[5,5,6,6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-4:	C[5,5,3x6]-4:O[5,5]-2:C[5,6]-3:C[6]-4:	C[5,5,3x6]-4:F-1:F-1:F-1:	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]N[6]HH)	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3){1|N<3>,2|C<3>,8|H<1>}	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]N[6]HH){1|C<3>,1|O<2>,1|S<4>,2|H<1>,3|C<4>}	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	112.2288	1.156	6	112.2989	1.162	8	112.2989	1.162	8	112.2989	1.162	8	114.9620	14.375	13	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[5,5,6,6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-4:	C[5,5,3x6]-4:O[5,5]-2:C[5,6]-3:C[6]-4:	C[5,5,3x6]-4:F-1:F-1:F-1:	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]N[6]HH)	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3){1|N<3>,2|C<3>,8|H<1>}	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]N[6]HH){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	112.5090	1.157	2	112.2989	1.162	8	112.2989	1.162	8	112.2989	1.162	8	114.9620	14.375	13	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-4:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-4:	C[5,5,3x6]-4:F-1:F-1:F-1:	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(CF3)	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3){1|N<3>,2|C<3>,8|H<1>}	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(CF3){2|C<3>,2|C<4>,2|H<1>}	C(C[5,5,3x6]C[5,5,6,6]3)(F)3	120.1185	0.519	4	120.1185	0.269	4	120.1185	0.269	4	120.1185	0.269	4	114.9620	14.375	13	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:C[5]-4:	C[5,5,3x6]-4:C-4:H-1:H-1:	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH)	C[5,5,6,6](C[5,5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(C[5]C[5]OO)(C[5]O[5]HH)	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH){1|C<4>,3|O<2>,9|H<1>}	C[5,5,6,6](C[5,5,3x6]C[5,6,6]2C)(C[6,6]C[3x6]HH)(C[5]C[5]OO)(C[5]O[5]HH){1|O<2>,2|C<4>,4|H<1>}	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	115.6410	0.000	1	115.6410	0.000	1	115.6410	0.000	1	115.6410	0.000	1	114.9620	14.375	13	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:2:2:	4:4:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,5,3x6]-4:C[6,6]-4:O[5]-2:O-2:	C[5,5,3x6]-4:C-4:H-1:H-1:	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH)	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,6,6]C)(C[6,6]C[3x6]HO)(O[5]C[5])(OC)	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH){1|C<4>,3|O<2>,9|H<1>}	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,6,6]C)(C[6,6]C[3x6]HO)(O[5]C[5])(OC){4|C<4>,4|H<1>}	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	109.6870	0.000	1	109.6870	0.000	1	109.6870	0.000	1	109.6870	0.000	1	110.4965	1.311	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,3x6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,5,3x6]-4:C-4:H-1:H-1:	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH)	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(H)	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH){1|C<4>,3|O<2>,9|H<1>}	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(H){1|H<1>,3|C<4>,4|O<2>}	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	111.3060	0.000	1	111.3060	0.000	1	111.3060	0.000	1	111.3060	0.000	1	110.4965	1.311	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,4x6]	C[5,5x6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[4,5,4x6]-4:C[5,5x6]-4:C[5,5]-3:C-4:	C[4,5,4x6]-4:C[5,5,4x6]-4:C[6,6]-4:H-1:	C[5,5,4x6]-4:H-1:H-1:H-1:	C[5,5,4x6](C[4,5,4x6]C[4,4,5,6,6]C[4,3x6]C[6a])(C[5,5x6]C[4,5,4x6]C[6,6]H)(C[5,5]C[4,5,5,6]C[5])(CH3)	C[5,5x6](C[4,5,4x6]C[4,4,3x6]C[4,5,5,6]H)(C[5,5,4x6]C[4,5,4x6]C[5,5]C)(C[6,6]C[6,6]HH)(H)	C(C[5,5,4x6]C[4,5,4x6]C[5,5x6]C[5,5])(H)3	C[5,5,4x6](C[4,5,4x6]C[4,4,5,6,6]C[4,3x6]C[6a])(C[5,5x6]C[4,5,4x6]C[6,6]H)(C[5,5]C[4,5,5,6]C[5])(CH3){2|S<2>,3|C<3>,3|C<4>,4|H<1>}	C[5,5x6](C[4,5,4x6]C[4,4,3x6]C[4,5,5,6]H)(C[5,5,4x6]C[4,5,4x6]C[5,5]C)(C[6,6]C[6,6]HH)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[5,5,4x6]C[4,5,4x6]C[5,5x6]C[5,5])(H)3	112.2880	0.000	1	112.2880	0.000	1	112.2880	0.000	1	112.2880	0.000	1	112.2880	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[4,5,5,6,6]-4:C[3x5,6,6]-4:C[5]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C[5])(H)3	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3){1|P<4>,2|C<3>,4|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|C<3>,1|I<1>,5|C<4>}	C(C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C[5])(H)3	109.4280	0.000	1	111.2273	2.429	3	111.2273	2.429	3	111.2273	2.429	3	111.2273	2.429	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[4,5,5,6,6]-4:C[3x5,6,6]-4:C[5]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C[5])(H)3	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3){1|P<4>,2|C<3>,4|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Cl<1>,1|C<3>,5|C<4>}	C(C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C[5])(H)3	112.0980	0.000	1	111.2273	2.429	3	111.2273	2.429	3	111.2273	2.429	3	111.2273	2.429	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[4,5,5,6,6]-4:C[3x5,6,6]-4:C[5]-3:C-4:	C[3x5,6]-4:C[5,5,3x6]-4:C[5,5,6,6]-4:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3)	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3)	C(C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C[5])(H)3	C[5,5,6,6](C[4,5,5,6,6]P[4,5,5,6,6]C[4,5,6]C)(C[3x5,6,6]C[5,5,3x6]C[3x5,6]C)(C[5]C[5]C)(CH3){1|P<4>,2|C<3>,4|C<4>}	C[3x5,6,6](C[3x5,6]P[4,5,5,6,6]C[5,6]C)(C[5,5,3x6]P[4,5,3x6]C[5,6]C)(C[5,5,6,6]C[4,5,5,6,6]C[5]C)(CH3){1|Ga<4>,1|C<3>,5|C<4>}	C(C[5,5,6,6]C[4,5,5,6,6]C[3x5,6,6]C[5])(H)3	112.1560	0.000	1	111.2273	2.429	3	111.2273	2.429	3	111.2273	2.429	3	111.2273	2.429	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C[5,6,6]-3:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:C[3,5,6]-4:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[3,5,6]C[3x5,6]H)(C[5,5,6]C[5,5,6]O[5]C)(C[5,6,6]C[5,5,6,6]O)(CH3)	C[3x5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]C)(C[5,5,6,6]C[5,5,6]C[5,6,6]C)(C[3,5,6]C[3,5,6]C[3]H)(H)	C(C[5,5,6,6]C[3x5,6]C[5,5,6]C[5,6,6])(H)3	C[5,5,6,6](C[3x5,6]C[3,5,6]C[3x5,6]H)(C[5,5,6]C[5,5,6]O[5]C)(C[5,6,6]C[5,5,6,6]O)(CH3){3|H<1>,5|C<4>}	C[3x5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]C)(C[5,5,6,6]C[5,5,6]C[5,6,6]C)(C[3,5,6]C[3,5,6]C[3]H)(H){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,5,6,6]C[3x5,6]C[5,5,6]C[5,6,6])(H)3	118.2900	0.052	2	118.2900	0.003	2	118.2900	0.003	2	117.9677	0.313	3	117.6920	0.513	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5,6]-3:C-4:	C[4x5,6,6]-4:C[5,5,6,6]-4:C[5,6]-4:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[4x5,6,6]C[5,6]H)(C[5,6,6]C[3x5,3x6]HH)(C[5,6]C[5,6]H)(CH3)	C[3x5,6](C[4x5,6,6]C[3x5,3x6]C[5,6]2)(C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[5,6,6]HO)(H)	C(C[5,5,6,6]C[3x5,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[3x5,6]C[4x5,6,6]C[5,6]H)(C[5,6,6]C[3x5,3x6]HH)(C[5,6]C[5,6]H)(CH3){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3x5,6](C[4x5,6,6]C[3x5,3x6]C[5,6]2)(C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[5,6,6]HO)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,5,6,6]C[3x5,6]C[5,6,6]C[5,6])(H)3	117.3230	0.000	1	117.3230	0.000	1	117.3230	0.000	1	117.9677	0.313	3	117.6920	0.513	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,3x6]-4:C[5,5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-4:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,3x6]C[5,5,3x6]C[6]O)(C[5,5,6]C[5,5,6]C[5]O)(CH3)	C[3x5,6](C[3x5,6]C[5,5,3x6]C[5,5,6]O)(C[5,5,6,6]C[5,3x6]C[5,5,6]C)(C[5,5,6]C[5,5,6,6]O[5]O)(H)	C(C[5,5,6,6]C[3x5,6]C[5,3x6]C[5,5,6])(H)3	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,3x6]C[5,5,3x6]C[6]O)(C[5,5,6]C[5,5,6]C[5]O)(CH3){4|C<4>,4|H<1>,5|O<2>}	C[3x5,6](C[3x5,6]C[5,5,3x6]C[5,5,6]O)(C[5,5,6,6]C[5,3x6]C[5,5,6]C)(C[5,5,6]C[5,5,6,6]O[5]O)(H){5|C<4>,5|O<2>}	C(C[5,5,6,6]C[3x5,6]C[5,3x6]C[5,5,6])(H)3	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	117.6920	0.513	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[3x5]	C	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[3x5]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,5,6]-4:C[5,5,6,6]-4:C[5]-4:O[5]-2:	C[5,5,6,6]-4:C-4:H-1:H-1:	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH)	C[3x5](C[5,5,6]C[5,6]O[5,6]O)(C[5,5,6,6]C[5,6,6]2C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH){1|O<2>,3|C<4>,8|H<1>}	C[3x5](C[5,5,6]C[5,6]O[5,6]O)(C[5,5,6,6]C[5,6,6]2C)(C[5]C[5]HH)(O[5]C[5]){1|O<2>,2|C<4>,7|H<1>}	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	118.5440	0.000	1	118.5440	0.000	1	118.5440	0.000	1	118.5440	0.000	1	118.5440	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,3x6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,3x6]-4:C[5,5,6]-4:C-4:	C[5,5,3x6]-4:C[5,5,6,6]-4:C[6]-4:O-2:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,3x6]C[5,5,3x6]C[6]O)(C[5,5,6]C[5,5,6]C[5]O)(CH3)	C[5,3x6](C[5,5,3x6]C[5,5,6,6]C[3x5,6]O)(C[5,5,6,6]C[3x5,6]C[5,5,6]C)(C[6]C[5,6]HH)(OH)	C(C[5,5,6,6]C[3x5,6]C[5,3x6]C[5,5,6])(H)3	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,3x6]C[5,5,3x6]C[6]O)(C[5,5,6]C[5,5,6]C[5]O)(CH3){4|C<4>,4|H<1>,5|O<2>}	C[5,3x6](C[5,5,3x6]C[5,5,6,6]C[3x5,6]O)(C[5,5,6,6]C[3x5,6]C[5,5,6]C)(C[6]C[5,6]HH)(OH){1|H<1>,4|O<2>,5|C<4>}	C(C[5,5,6,6]C[3x5,6]C[5,3x6]C[5,5,6])(H)3	117.9080	0.000	1	117.9080	0.000	1	117.9080	0.000	1	117.9080	0.000	1	117.9080	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,3x6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,5,3x6]-4:C[5,5,6]-4:O[5,6]-2:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,3x6]-4:O-2:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,3x6]C[3x5,6]C[5,3x6]O)(C[5,5,6]C[3x5,6]O[5]O)(O[5,6]C[5,6])(CH3)	C[5,5,3x6](C[3x5,6]C[3x5,6]C[5,5,6]O)(C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,3x6]C[5,5,6,6]C[6]O)(OH)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]O[5,6])(H)3	C[5,5,6,6](C[5,5,3x6]C[3x5,6]C[5,3x6]O)(C[5,5,6]C[3x5,6]O[5]O)(O[5,6]C[5,6])(CH3){1|H<1>,2|O<2>,4|C<4>}	C[5,5,3x6](C[3x5,6]C[3x5,6]C[5,5,6]O)(C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,3x6]C[5,5,6,6]C[6]O)(OH){3|H<1>,3|O<2>,4|C<4>}	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]O[5,6])(H)3	116.9610	0.000	1	116.9610	0.000	1	116.9610	0.000	1	116.9610	0.000	1	121.4176	6.665	5	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-4:	C[5,5,6,6]-4:F-1:F-1:F-1:	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(CF3)	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(F)3	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(CF3){2|C<3>,2|C<4>,2|H<1>}	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(CF3){1|N<3>,2|C<3>,8|H<1>}	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(F)3	122.5318	0.782	4	122.5318	0.611	4	122.5318	0.611	4	122.5318	0.611	4	121.4176	6.665	5	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	3:4:3:4:	4:4:2:4:	4:4:4:4:	P[3,5,6,6]-3:C[5,5,6,6]-4:P[5,6]-3:C-4:	C[5,5,6,6]-4:P[5,5,6,6]-4:P[6,6]-2:C-4:	C[5,5,6,6]-4:C-4:C-4:C-4:	C[5,5,6,6](P[3,5,6,6]C[3,5,6,6]P[3,6,6])(C[5,5,6,6]P[5,5,6,6]P[6,6]C)(P[5,6]C[5,6]W)(CC3)	C[5,5,6,6](C[5,5,6,6]P[3,5,6,6]P[5,6]C)(P[5,5,6,6]C[3,5,6,6]C[5,6]W)(P[6,6]C[6,6])(CH3)	C(C[5,5,6,6]C[5,5,6,6]P[3,5,6,6]P[5,6])(CH3)3	C[5,5,6,6](P[3,5,6,6]C[3,5,6,6]P[3,6,6])(C[5,5,6,6]P[5,5,6,6]P[6,6]C)(P[5,6]C[5,6]W)(CC3){1|C<3>,1|W<6>,2|C<4>}	C[5,5,6,6](C[5,5,6,6]P[3,5,6,6]P[5,6]C)(P[5,5,6,6]C[3,5,6,6]C[5,6]W)(P[6,6]C[6,6])(CH3){1|P<3>,1|W<6>,3|C<4>}	C(C[5,5,6,6]C[5,5,6,6]P[3,5,6,6]P[5,6])(CH3)3	120.1370	0.000	1	120.1370	0.000	1	120.1370	0.000	1	120.1370	0.000	1	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	4:4:2:4:	3:4:3:4:	4:1:1:1:	C[5,5,6,6]-4:P[5,5,6,6]-4:P[6,6]-2:C-4:	P[3,5,6,6]-3:C[5,5,6,6]-4:P[5,6]-3:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6,6]P[3,5,6,6]P[5,6]C)(P[5,5,6,6]C[3,5,6,6]C[5,6]W)(P[6,6]C[6,6])(CH3)	C[5,5,6,6](P[3,5,6,6]C[3,5,6,6]P[3,6,6])(C[5,5,6,6]P[5,5,6,6]P[6,6]C)(P[5,6]C[5,6]W)(CC3)	C(C[5,5,6,6]C[5,5,6,6]P[5,5,6,6]P[6,6])(H)3	C[5,5,6,6](C[5,5,6,6]P[3,5,6,6]P[5,6]C)(P[5,5,6,6]C[3,5,6,6]C[5,6]W)(P[6,6]C[6,6])(CH3){1|P<3>,1|W<6>,3|C<4>}	C[5,5,6,6](P[3,5,6,6]C[3,5,6,6]P[3,6,6])(C[5,5,6,6]P[5,5,6,6]P[6,6]C)(P[5,6]C[5,6]W)(CC3){1|C<3>,1|W<6>,2|C<4>}	C(C[5,5,6,6]C[5,5,6,6]P[5,5,6,6]P[6,6])(H)3	115.2060	0.000	1	115.2060	0.000	1	115.2060	0.000	1	115.2060	0.000	1	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[5,6]-3:C-4:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[6,6]-4:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]C[6a])(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3)	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3)	C(C[5,5,6,6]C[3,5,6,6]C[5,5,6,6]C[5,6])(H)3	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]C[6a])(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3){1|N<3>,1|W<6>,2|C<4>,2|H<1>,3|C<3>}	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<3>,3|C<4>}	C(C[5,5,6,6]C[3,5,6,6]C[5,5,6,6]C[5,6])(H)3	117.4770	0.000	1	117.4770	0.000	1	118.2475	1.187	2	118.2475	1.187	2	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[5,6]-3:C-4:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[6,6]-4:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3)	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3)	C(C[5,5,6,6]C[3,5,6,6]C[5,5,6,6]C[5,6])(H)3	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,1|W<6>,2|C<3>,2|C<4>}	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<3>,3|C<4>}	C(C[5,5,6,6]C[3,5,6,6]C[5,5,6,6]C[5,6])(H)3	119.0180	0.000	1	119.0180	0.000	1	118.2475	1.187	2	118.2475	1.187	2	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[6,6]-4:C-4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[5,6]-3:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3)	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]C[6a])(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[5,5,6,6]C[5,5,6,6]2C[6,6])(H)3	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<3>,3|C<4>}	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]C[6a])(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3){1|N<3>,1|W<6>,2|C<4>,2|H<1>,3|C<3>}	C(C[5,5,6,6]C[5,5,6,6]2C[6,6])(H)3	111.9600	0.000	1	111.9600	0.000	1	112.5335	0.658	2	112.5335	0.658	2	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[6,6]-4:C-4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[5,6]-3:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3)	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3)	C(C[5,5,6,6]C[5,5,6,6]2C[6,6])(H)3	C[5,5,6,6](C[5,5,6,6]C[3,5,6,6]C[5,6]C)2(C[6,6]N[6,6]C[5a]H)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<3>,3|C<4>}	C[5,5,6,6](C[3,5,6,6]C[3,5,6,6]P[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[6,6]C)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,1|W<6>,2|C<3>,2|C<4>}	C(C[5,5,6,6]C[5,5,6,6]2C[6,6])(H)3	113.1070	0.000	1	113.1070	0.000	1	112.5335	0.658	2	112.5335	0.658	2	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[6,6]-4:C[5,5,6]-4:C[6]-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[6])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6,6](C[5,5,6,6]C[5,6,6]C[5,6]C)(C[6,6]C[5,6]C[6]H)(C[5,5,6]C[5,6]2O)(C[6]C[5,6]HH)	C(C[5,5,6,6]C[5,5,6,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[6])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3){1|O<2>,3|C<4>,9|H<1>}	C[5,5,6,6](C[5,5,6,6]C[5,6,6]C[5,6]C)(C[6,6]C[5,6]C[6]H)(C[5,5,6]C[5,6]2O)(C[6]C[5,6]HH){10|H<1>,2|O<2>,3|C<4>}	C(C[5,5,6,6]C[5,5,6,6]C[5,6,6]C[5,6])(H)3	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	116.4373	9.506	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[5,5,3x6]-4:C[5,5,6]-4:O[5,6]-2:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:O[5]-2:O-2:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,3x6]C[3x5,6]C[5,3x6]O)(C[5,5,6]C[3x5,6]O[5]O)(O[5,6]C[5,6])(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[5,5,6,6]C[5,5,3x6]O[5,6]C)(O[5]C[5,6])(OH)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]O[5,6])(H)3	C[5,5,6,6](C[5,5,3x6]C[3x5,6]C[5,3x6]O)(C[5,5,6]C[3x5,6]O[5]O)(O[5,6]C[5,6])(CH3){1|H<1>,2|O<2>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[5,5,6,6]C[5,5,3x6]O[5,6]C)(O[5]C[5,6])(OH){2|O<2>,6|C<4>}	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]O[5,6])(H)3	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	112.8240	11.289	14	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]C)(O[5,6]C[5,6])(CH3)	C[5,5,6](C[5,5,6,6]C[5,6,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]H)(H)	C(C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,6])(H)3	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]C)(O[5,6]C[5,6])(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]H)(H){3|C<4>,4|H<1>}	C(C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,6])(H)3	118.7170	0.000	1	118.7170	0.000	1	118.7170	0.000	1	118.7170	0.000	1	112.8240	11.289	14	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6]	C	4:4:3:4:	4:4:2:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C[5,6,6]-3:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[3,5,6]C[3x5,6]H)(C[5,5,6]C[5,5,6]O[5]C)(C[5,6,6]C[5,5,6,6]O)(CH3)	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]C)(C[5,5,6]C[3x5,6]C[5,5]H)(O[5]C[5,5])(CH3)	C(C[5,5,6,6]C[3x5,6]C[5,5,6]C[5,6,6])(H)3	C[5,5,6,6](C[3x5,6]C[3,5,6]C[3x5,6]H)(C[5,5,6]C[5,5,6]O[5]C)(C[5,6,6]C[5,5,6,6]O)(CH3){3|H<1>,5|C<4>}	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]C)(C[5,5,6]C[3x5,6]C[5,5]H)(O[5]C[5,5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6,6]C[3x5,6]C[5,5,6]C[5,6,6])(H)3	115.2440	0.170	2	115.2440	0.029	2	115.2440	0.029	2	115.2440	0.029	2	112.8240	11.289	14	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-4:	C[5,5,6,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,5,6,6]-4:F-1:F-1:F-1:	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(CF3)	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]H)(H)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(F)3	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(CF3){2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]H)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(F)3	110.5387	1.341	8	110.5387	1.797	8	110.5387	1.797	8	110.5387	1.797	8	112.8240	11.289	14	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]HH)(H)	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,5|H<1>}	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(H)3	117.7710	0.000	1	117.7710	0.000	1	117.7710	0.000	1	117.7710	0.000	1	112.8240	11.289	14	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,3x6]-4:C[5,5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[5]-4:O-2:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,3x6]C[5,5,3x6]C[6]O)(C[5,5,6]C[5,5,6]C[5]O)(CH3)	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,3x6]C)(C[5,5,6]C[3x5,6]C[5]O)(C[5]C[5]HH)(OH)	C(C[5,5,6,6]C[3x5,6]C[5,3x6]C[5,5,6])(H)3	C[5,5,6,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,3x6]C[5,5,3x6]C[6]O)(C[5,5,6]C[5,5,6]C[5]O)(CH3){4|C<4>,4|H<1>,5|O<2>}	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,3x6]C)(C[5,5,6]C[3x5,6]C[5]O)(C[5]C[5]HH)(OH){3|H<1>,3|O<2>,4|C<4>}	C(C[5,5,6,6]C[3x5,6]C[5,3x6]C[5,5,6])(H)3	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	112.8240	11.289	14	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	N[3x5,6]-3:C[5,6,6]-4:C[5,6]-3:C-4:	C[5,5,6,6]-4:C[5,5,6,6]-4:H-1:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](N[3x5,6]C[3x5,6]C[5,6])(C[5,6,6]C[5,5,6,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,6,6](C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,5,6,6]N[3x5,6]C[5,6]C)(H)2	C(C[5,5,6,6]C[5,6,6]N[3x5,6]C[5,6])(H)3	C[5,5,6,6](N[3x5,6]C[3x5,6]C[5,6])(C[5,6,6]C[5,5,6,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5,6,6](C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,5,6,6]N[3x5,6]C[5,6]C)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,5,6,6]C[5,6,6]N[3x5,6]C[5,6])(H)3	118.2750	0.000	1	118.2750	0.000	1	118.2750	0.000	1	118.2750	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:O[5,5]-2:C-4:	C[5,5,6,6]-4:C[5,6]-4:O[6]-2:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,6,6]C[5,6]O[6]C)(C[5,6,6]C[5,6]O[6]H)(O[5,5]C[5,5,6])(CH3)	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(O[6]C[6])(H)	C(C[5,5,6,6]C[5,6,6]2O[5,5])(H)3	C[5,5,6,6](C[5,6,6]C[5,6]O[6]C)(C[5,6,6]C[5,6]O[6]H)(O[5,5]C[5,5,6])(CH3){1|C<3>,1|S<2>,2|F<1>,2|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(O[6]C[6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,5,6,6]C[5,6,6]2O[5,5])(H)3	114.6190	0.000	1	114.6190	0.000	1	114.6190	0.000	1	114.6190	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:3:	4:1:1:1:	C[5,6,6]-4:C[5,6,6]-4:O[5,5]-2:C-4:	C[5,5,6,6]-4:C[5,6]-4:O[6]-2:C-3:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,6,6]C[5,6]O[6]C)(C[5,6,6]C[5,6]O[6]H)(O[5,5]C[5,5,6])(CH3)	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(O[6]C[6])(COO)	C(C[5,5,6,6]C[5,6,6]2O[5,5])(H)3	C[5,5,6,6](C[5,6,6]C[5,6]O[6]C)(C[5,6,6]C[5,6]O[6]H)(O[5,5]C[5,5,6])(CH3){1|C<3>,1|S<2>,2|F<1>,2|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(O[6]C[6])(COO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,5,6,6]C[5,6,6]2O[5,5])(H)3	118.3090	0.000	1	118.3090	0.000	1	118.3090	0.000	1	118.3090	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]C)(O[5,6]C[5,6])(CH3)	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HO)(CH3)	C(C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,6])(H)3	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]C)(O[5,6]C[5,6])(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HO)(CH3){1|C<3>,1|H<1>,3|C<4>}	C(C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,6])(H)3	118.7600	0.000	1	118.7600	0.000	1	118.7600	0.000	1	118.7600	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5,6]-3:C-4:	C[3x5,3x6]-4:C[5,5,6,6]-4:H-1:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[3x5,6]C[4x5,6,6]C[5,6]H)(C[5,6,6]C[3x5,3x6]HH)(C[5,6]C[5,6]H)(CH3)	C[5,6,6](C[3x5,3x6]C[4x5,6,6]C[5,6,6]C[5])(C[5,5,6,6]C[3x5,6]C[5,6]C)(H)2	C(C[5,5,6,6]C[3x5,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[3x5,6]C[4x5,6,6]C[5,6]H)(C[5,6,6]C[3x5,3x6]HH)(C[5,6]C[5,6]H)(CH3){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6,6](C[3x5,3x6]C[4x5,6,6]C[5,6,6]C[5])(C[5,5,6,6]C[3x5,6]C[5,6]C)(H)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6,6]C[3x5,6]C[5,6,6]C[5,6])(H)3	114.7140	0.000	1	114.7140	0.000	1	114.7140	0.000	1	114.7140	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:4:4:	4:2:4:1:	4:4:1:1:	C[3x5]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,5,6,6]-4:O[5,6]-2:C[6]-4:H-1:	C[5,5,6,6]-4:C-4:H-1:H-1:	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[3x5]C)(O[5,6]C[5,5,6])(C[6]C[6]HH)(H)	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH){1|O<2>,3|C<4>,8|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[3x5]C)(O[5,6]C[5,5,6])(C[6]C[6]HH)(H){2|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]C)(C[5,6]C[5,5,6]O)(C[6]C[6]CH)(H)	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]C)(C[5,6]C[5,5,6]O)(C[6]C[6]CH)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(H)3	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[6])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6,6]C[5,5,6,6]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(H)	C(C[5,5,6,6]C[5,5,6,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[6])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3){1|O<2>,3|C<4>,9|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6,6]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6,6]C[5,5,6,6]C[5,6,6]C[5,6])(H)3	115.3620	0.000	1	115.3620	0.000	1	115.3620	0.000	1	115.3620	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3x5]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,5,6,6]-4:C-4:H-1:H-1:	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[3x5]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(H)	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH){1|O<2>,3|C<4>,8|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[3x5]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(H){2|C<4>,3|H<1>,3|O<2>}	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	115.9440	0.000	1	115.9440	0.000	1	115.9440	0.000	1	115.9440	0.000	1	116.0216	4.025	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[6])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6,6]C[5,5,6,6]C[5,6,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6,6]C[5,5,6,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[6])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3){1|O<2>,3|C<4>,9|H<1>}	C[5,6](C[5,5,6,6]C[5,5,6,6]C[5,6,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6,6]C[5,5,6,6]C[5,6,6]C[5,6])(H)3	111.3980	0.000	1	111.3980	0.000	1	111.3980	0.000	1	112.3950	1.988	2	112.3950	1.988	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6,6]-4:H-1:H-1:H-1:	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(H)3	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(H)3	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	112.3950	1.988	2	112.3950	1.988	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6,6]	C	4:3:3:4:	4:4:4:3:	4:1:1:1:	C[3x5,6,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C[3x5,6,6]-4:C[5,5,6]-4:C[5,5,6]-4:C[5]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CH3)	C[3x5,6,6](C[3x5,6,6]C[5,5,6]2C[5])(C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]O)	C(C[5,5,6]C[3x5,6,6]B[5,5]C[5,6])(H)3	C[5,5,6](C[3x5,6,6]C[3x5,6,6]C[5,5,6]C[5])(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>,5|C<4>}	C[3x5,6,6](C[3x5,6,6]C[5,5,6]2C[5])(C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]O){1|F<1>,1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,5,6]C[3x5,6,6]B[5,5]C[5,6])(H)3	115.5445	0.343	2	115.5445	0.118	2	115.5445	0.118	2	115.5445	0.118	2	115.5445	0.118	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:3:3:4:	4:4:2:3:	4:1:1:1:	C[3x5,6]-4:C[5,6a]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:N[5]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,6]O[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C)(CH3)	C[3x5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(N[5]C[5,6a]C)	C(C[5,5,6]C[3x5,6]C[5,6a]C[5,6])(H)3	C[5,5,6](C[3x5,6]C[5,6]O[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C)(CH3){1|C<4>,3|C<3>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(N[5]C[5,6a]C){3|C<3>,3|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6a]C[5,6])(H)3	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:3:4:4:	4:2:2:4:	4:1:1:1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,5,6]-4:O[5,5]-2:O[5,6]-2:C[5]-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]O[5,5]O[5,6]C[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(C[5]C[5]HH)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	C[5,5,6](C[3x5,6]O[5,5]O[5,6]C[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3){1|C<4>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(C[5]C[5]HH){1|O<1>,2|C<3>,5|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	115.9400	0.000	1	115.9400	0.000	1	115.9400	0.000	1	115.9400	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:2:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-3:C[5]-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C[5])(C[5,5,6]C[5,5]C[5,6]H)(O[5]N[5])(CH3)	C[3x5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,5]C[5]N[5])(C[5]C[5]HH)	C(C[5,5,6]C[3x5,6]C[5,5,6]O[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C[5])(C[5,5,6]C[5,5]C[5,6]H)(O[5]N[5])(CH3){1|C<3>,2|C<4>,6|H<1>}	C[3x5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,5]C[5]N[5])(C[5]C[5]HH){1|C<3>,8|H<1>}	C(C[5,5,6]C[3x5,6]C[5,5,6]O[5])(H)3	118.7120	0.000	1	118.7120	0.000	1	118.7120	0.000	1	118.7120	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3){1|C<4>,1|S<1>,2|C<3>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	115.7550	0.368	2	115.7550	0.135	2	115.6543	0.145	7	115.6543	0.145	7	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3){1|C<4>,1|S<1>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<4>,1|S<1>,5|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	115.6140	0.421	5	115.6140	0.177	5	115.6543	0.145	7	115.6543	0.145	7	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:3:4:	4:2:3:4:	4:3:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C[5]-4:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CCHH)	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]O[5]HH)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CCHH){1|C<3>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]O[5]HH){1|O<1>,4|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]HH)(C[5,6]C[5,3x6]O)(CH3)	C[3x5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]H)(C[5,5,6,6]C[5,3x6]C[5,6]H)(C[5,5,6]C[5,6]2C)(H)	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]HH)(C[5,6]C[5,3x6]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[3x5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]H)(C[5,5,6,6]C[5,3x6]C[5,6]H)(C[5,5,6]C[5,6]2C)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	117.0747	0.441	4	117.0747	0.194	4	117.0747	0.194	4	116.6566	1.020	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:H-1:	C[5,5,6]-4:F-1:F-1:F-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CF3)	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]HH)(H)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(F)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CF3){1|C<4>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]HH)(H){1|Br<1>,1|O<1>,4|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(F)3	114.9840	0.000	1	114.9840	0.000	1	114.9840	0.000	1	116.6566	1.020	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5,5,6]-4:C[5]-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]O)(CH3)	C[3x5,6](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]O[5,5]H)(C[5,5,6]C[5,6]2C)(C[5]O[5]HH)	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]O)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3x5,6](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]O[5,5]H)(C[5,5,6]C[5,6]2C)(C[5]O[5]HH){1|O<1>,1|O<2>,3|C<3>,3|C<4>,3|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	116.0500	0.000	1	116.0500	0.000	1	116.0500	0.000	1	116.0500	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:3:2:3:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,6]-3:O[5,5]-2:C[5,6]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,6]2O[5,5])(C[5,6]C[5,5,6]HH)(C[5]N[5,6]HH)(CH3)	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[6,6a]N[5,6])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,6]2O[5,5])(C[5,6]C[5,5,6]HH)(C[5]N[5,6]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[6,6a]N[5,6])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H){1|C<4>,2|C<3>,6|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	114.3640	0.000	1	114.3640	0.000	1	114.3640	0.000	1	114.3640	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[4,5,5,6]-4:C[3x5,6]-4:C-4:C-4:	C[4,3x5]-4:C[5,5,6]-4:O[5,6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[4,5,5,6]C[4,5,5,6]C[4,5]H)(C[3x5,6]C[4,3x5]O[5,6]H)(CH3)2	C[3x5,6](C[4,3x5]C[4,5,5,6]C[4,5]H)(C[5,5,6]C[4,5,5,6]CC)(O[5,6]C[5,6])(H)	C(C[5,5,6]C[4,5,5,6]C[3x5,6]C)(H)3	C[5,5,6](C[4,5,5,6]C[4,5,5,6]C[4,5]H)(C[3x5,6]C[4,3x5]O[5,6]H)(CH3)2{1|C<4>,2|C<3>,2|H<1>}	C[3x5,6](C[4,3x5]C[4,5,5,6]C[4,5]H)(C[5,5,6]C[4,5,5,6]CC)(O[5,6]C[5,6])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,5,6]C[4,5,5,6]C[3x5,6]C)(H)3	113.1350	2.720	2	113.1350	7.396	2	113.1350	7.396	2	113.1350	7.396	2	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[3x5,6](C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]O[5,6]C[5]H)(O[5,5]C[5,5,6,6])(CHHO)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]O[5,6]C[5]H)(O[5,5]C[5,5,6,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	114.3835	0.407	2	114.3835	0.165	2	114.3835	0.165	2	114.3835	0.165	2	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[3x5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[6,6]O[5,6]2)(C[3x5,6]C[5,5,6]2H)(C[6]C[6]HH)(CH3)	C[3x5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,5,6]O[5,6]C[5]H)(C[5,5,6]O[5,6]O[5]H)(H)	C(C[5,5,6]C[5,5,6,6]C[3x5,6]C[6])(H)3	C[5,5,6](C[5,5,6,6]C[6,6]O[5,6]2)(C[3x5,6]C[5,5,6]2H)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,5,6]O[5,6]C[5]H)(C[5,5,6]O[5,6]O[5]H)(H){2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5,6,6]C[3x5,6]C[6])(H)3	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	112.5500	0.000	1	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:O[5]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3)	C[3x5,6](C[3x5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,5,6]C[3x5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3x5,6](C[3x5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,2|O<2>,7|H<1>}	C(C[5,5,6]C[3x5,6]C[5,5]C[5,6])(H)3	114.9150	0.000	1	114.9150	0.000	1	114.9150	0.000	1	112.3810	2.270	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[5,5,6]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3)	C[3x5,6](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]C[5,6,6]C[5]O)(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]C[5,6,6]C[5]O)(OH){3|O<2>,4|H<1>,5|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	110.8770	0.000	1	110.8770	0.000	1	111.6090	0.411	3	112.3810	2.270	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[5,5,6]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3)	C[3x5,6](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]C[5,6,6]C[5]O)(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]C[5,6,6]C[5]O)(OH){3|H<1>,4|O<2>,5|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	111.8810	0.000	1	111.8810	0.000	1	111.6090	0.411	3	112.3810	2.270	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[5,5,6]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3)	C[3x5,6](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]C[5,6,6]C[5]O)(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6,6]C[5]C)(C[5,5,6]C[5,6,6]C[5]O)(OH){2|H<1>,5|C<4>,5|O<2>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	112.0690	0.000	1	112.0690	0.000	1	111.6090	0.411	3	112.3810	2.270	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5,5]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[3x5,6](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2C)(C[5,5]C[5,5,6]HH)(OC)	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[3x5,6](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2C)(C[5,5]C[5,5,6]HH)(OC){2|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	112.1630	0.000	1	112.1630	0.000	1	112.1630	0.000	1	112.3810	2.270	5	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3)	C(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3){2|H<1>,2|O<2>,4|C<4>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3){2|C<4>,5|H<1>}	C(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(H)3	116.7125	0.528	2	116.7125	0.279	2	116.7125	0.279	2	116.7125	0.279	2	115.0013	3.852	30	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,3x6]	C	4:3:4:4:	4:3:4:3:	4:4:1:1:	C[5,5,3x6]-4:C[5,6,6a]-3:C[5,5]-4:C-4:	C[5,5,3x6]-4:C[5,6,6]-3:C[5,5,6]-4:C[5,6,6a]-3:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]HH)(CCHH)	C[5,5,3x6](C[5,5,3x6]C[5,6,6a]2C[5,5,6])(C[5,6,6]C[5,5,3x6]C[5,6,6])(C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6,6a]C[5,6,6a]2)	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]HH)(CCHH){1|C<4>,2|H<1>,7|C<3>}	C[5,5,3x6](C[5,5,3x6]C[5,6,6a]2C[5,5,6])(C[5,6,6]C[5,5,3x6]C[5,6,6])(C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6,6a]C[5,6,6a]2){2|C<4>,3|H<1>,9|C<3>}	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	115.1610	1.117	2	115.1610	1.248	2	115.1610	1.248	2	115.1610	1.248	2	115.1610	1.248	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6,6]	C	4:3:2:4:	4:4:4:3:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6a]-3:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C)(C[5,6,6a]C[5,6,6a]O[6a])(O[5,5]C[5,5,6])(CH3)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C)2(C[5,5,6,6]C[5,5,6]2H)(COO)	C(C[5,5,6]C[5,5,6,6]C[5,6,6a]O[5,5])(H)3	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C)(C[5,6,6a]C[5,6,6a]O[6a])(O[5,5]C[5,5,6])(CH3){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C)2(C[5,5,6,6]C[5,5,6]2H)(COO){2|C<3>,2|H<1>,2|O<2>}	C(C[5,5,6]C[5,5,6,6]C[5,6,6a]O[5,5])(H)3	119.5923	1.140	4	119.5923	1.299	4	119.5923	1.299	4	119.5923	1.299	4	116.7352	3.445	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6,6]	C	4:4:2:4:	4:4:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5,6,6]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]C)(C[5,5,6]C[3x5,6]C[5,5]H)(O[5]C[5,5])(CH3)	C[5,5,6,6](C[3x5,6]C[3,5,6]C[3x5,6]H)(C[5,5,6]C[5,5,6]O[5]C)(C[5,6,6]C[5,5,6,6]O)(CH3)	C(C[5,5,6]C[5,5,6,6]C[5,5,6]O[5])(H)3	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]C)(C[5,5,6]C[3x5,6]C[5,5]H)(O[5]C[5,5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,5,6,6](C[3x5,6]C[3,5,6]C[3x5,6]H)(C[5,5,6]C[5,5,6]O[5]C)(C[5,6,6]C[5,5,6,6]O)(CH3){3|H<1>,5|C<4>}	C(C[5,5,6]C[5,5,6,6]C[5,5,6]O[5])(H)3	115.6410	0.460	2	115.6410	0.211	2	115.6410	0.211	2	115.6410	0.211	2	116.7352	3.445	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:H-1:	C[5,5,6]-4:F-1:F-1:F-1:	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)2(O[5,5]C[5,5,6])(CF3)	C[5,5,6,6](C[5,5,6]C[5,5,6,6]O[5,5]C)(C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6,6]C[5,5,6]2H)(H)	C(C[5,5,6]C[5,5,6,6]2O[5,5])(F)3	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[5,5,6]H)2(O[5,5]C[5,5,6])(CF3){4|H<1>,7|C<4>}	C[5,5,6,6](C[5,5,6]C[5,5,6,6]O[5,5]C)(C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6,6]C[5,5,6]2H)(H){1|C<3>,4|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6,6]2O[5,5])(F)3	116.6661	0.742	10	116.6661	0.551	10	116.6661	0.551	10	116.6661	0.551	10	116.7352	3.445	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5,6,6]-4:C[3x5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[6,6]-4:O[5,6]-2:O[5,6]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[6,6]O[5,6]2)(C[3x5,6]C[5,5,6]2H)(C[6]C[6]HH)(CH3)	C[5,5,6,6](C[5,5,6]C[3x5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(O[5,6]C[5,5,6])2	C(C[5,5,6]C[5,5,6,6]C[3x5,6]C[6])(H)3	C[5,5,6](C[5,5,6,6]C[6,6]O[5,6]2)(C[3x5,6]C[5,5,6]2H)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,5,6,6](C[5,5,6]C[3x5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(O[5,6]C[5,5,6])2{1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C(C[5,5,6]C[5,5,6,6]C[3x5,6]C[6])(H)3	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	116.7352	3.445	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[6,6]-4:C[5,6]-3:O[5,6]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[5,6]C[6,6]O[5,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HO)(CH3)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]H)(O[5,6]O[5,6])	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,5,6](C[5,5,6,6]C[5,6]C[6,6]O[5,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HO)(CH3){2|C<4>,5|H<1>}	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]H)(O[5,6]O[5,6]){1|O<2>,4|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	114.1500	0.000	1	114.1500	0.000	1	114.1500	0.000	1	114.1500	0.000	1	116.7352	3.445	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[6,6]-4:C[5,6]-4:C[5,6]-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[5,6]2C[6,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HH)(CH3)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]HH)	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,5,6](C[5,5,6,6]C[5,6]2C[6,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]HH){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	115.3565	0.722	2	115.3565	0.521	2	115.3565	0.521	2	115.3565	0.521	2	116.7352	3.445	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	3:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(O[5]N[5])(H)	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]O[5]H)(O[5,5]C[5,5,6])(CH3){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(O[5]N[5])(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(H)3	116.3590	0.000	1	116.3590	0.000	1	116.3590	0.000	1	116.3590	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	3:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H){1|O<1>,4|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(H)3	116.4930	0.000	1	116.4930	0.000	1	116.4930	0.000	1	116.4930	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5,6]-4:C[5,5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(CH3)	C[5,5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,6,6a]C[5,5,6]C[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|O<1>,3|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]C[5,5])(H)3	114.6770	0.000	1	114.6770	0.000	1	115.0562	0.507	12	114.9973	0.510	13	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5,6]-4:C[5,5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(CH3)	C[5,5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,6,6a]C[5,5,6]C[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(CH3){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|O<1>,3|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]C[5,5])(H)3	114.7730	0.016	2	115.0906	0.542	11	115.0562	0.507	12	114.9973	0.510	13	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5,6]-4:C[5,5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(CH3)	C[5,5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,6,6a]C[5,5,6]C[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a,6a])(C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|O<1>,3|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]C[5,5])(H)3	115.1612	0.804	9	115.0906	0.542	11	115.0562	0.507	12	114.9973	0.510	13	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5,6]-4:N[5,5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(N[5,5]C[5,5,6]S)(CH3)	C[5,5,6](C[5,5,6]C[5,6,6a]N[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,6,6a]C[5,5,6]N[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(N[5,5]C[5,5,6]S)(CH3){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,6,6a]N[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|S<4>,3|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5,6]N[5,5])(H)3	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	114.9973	0.510	13	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(O[5,6]C[5,6,6])2(CH3)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(C[5,5,6]C[5,5,6]O[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(O[5,6]C[5,6,6])2(CH3){1|C<3>,1|O<2>,3|C<4>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){1|C<3>,2|C<4>}	C(C[5,5,6]C[5,5,6]O[5,6]2)(H)3	120.8810	0.000	1	120.6563	0.196	6	120.6563	0.196	6	120.6563	0.196	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(O[5,6]C[5,6,6])2(CH3)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(C[5,5,6]C[5,5,6]O[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(O[5,6]C[5,6,6])2(CH3){1|O<1>,4|C<4>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	C(C[5,5,6]C[5,5,6]O[5,6]2)(H)3	120.1140	0.000	1	120.6563	0.196	6	120.6563	0.196	6	120.6563	0.196	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(O[5,6]C[5,6,6])2(CH3)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(C[5,5,6]C[5,5,6]O[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(O[5,6]C[5,6,6])2(CH3){1|O<2>,4|C<4>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	C(C[5,5,6]C[5,5,6]O[5,6]2)(H)3	120.7357	0.450	4	120.6563	0.196	6	120.6563	0.196	6	120.6563	0.196	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]O[5,5]O[5,6]C)(O[5]C[5])(CH3)	C(C[5,5,6]C[5,5,6]O[5,5]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]O[5,5]O[5,6]C)(O[5]C[5])(CH3){1|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]O[5,5]O[5,6])(H)3	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5,5,6]O[5,5]O[5,6]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[5,5,6]C[5,5,6]O[5,5]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5,5,6]O[5,5]O[5,6]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5,5,6]C[5,5,6]O[5,5]O[5,6])(H)3	120.1585	0.429	4	120.1585	0.184	4	120.1585	0.184	4	120.1585	0.184	4	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:4:1:	4:4:4:4:	C[5,5,6]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6](C[5,5,6]C[5,6]2H)(O[5,6]C[5,6,6])2(CC3)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HH)(H)	C(C[5,5,6]C[5,5,6]O[5,6]2)(CH3)3	C[5,5,6](C[5,5,6]C[5,6]2H)(O[5,6]C[5,6,6])2(CC3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HH)(H){1|O<2>,2|C<4>}	C(C[5,5,6]C[5,5,6]O[5,6]2)(CH3)3	118.5080	0.515	2	118.5080	0.265	2	118.5080	0.265	2	118.5080	0.265	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:2:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,6]-4:C[6a]-3:	C[5,5,6]-4:F-1:F-1:F-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6]C[6a])(O[5,6]C[5,5,6,6])(O[5,6]C[5,6,6])(CF3)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2)	C(C[5,5,6]C[5,5,6]O[5,6]2)(F)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6]C[6a])(O[5,6]C[5,5,6,6])(O[5,6]C[5,6,6])(CF3){1|C<4>,3|H<1>,5|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C(C[5,5,6]C[5,5,6]O[5,6]2)(F)3	122.5460	0.000	1	122.5460	0.000	1	122.5460	0.000	1	122.5460	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	117.6185	0.310	2	117.6185	0.096	2	118.0868	1.178	6	118.5671	1.370	9	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	118.7460	0.044	2	118.3210	1.712	4	118.0868	1.178	6	118.5671	1.370	9	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	117.8960	2.100	2	118.3210	1.712	4	118.0868	1.178	6	118.5671	1.370	9	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:N[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(N[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]N[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]N[5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(N[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]N[5,6]O[5,5]C)(C[5]N[5]O)(H){1|C<4>,1|O<1>,3|C<3>}	C(C[5,5,6]C[5,5,6]N[5,6]O[5,5])(H)3	119.5277	0.677	3	119.5277	0.458	3	119.5277	0.458	3	118.5671	1.370	9	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CHHO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	117.3245	0.537	2	117.1855	0.238	6	117.1855	0.238	6	117.1855	0.238	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CHHO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	117.1945	0.787	2	117.1855	0.238	6	117.1855	0.238	6	117.1855	0.238	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CHHO){1|C<3>,1|O<1>,2|H<1>,2|N<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	117.0375	0.448	2	117.1855	0.238	6	117.1855	0.238	6	117.1855	0.238	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:N[5]-3:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(O[5,5]C[5,5,6])(C[5,6]O[5,6]C)(CHHN)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,6]O[5,5]C)(N[5]C[5,6a]C)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(O[5,5]C[5,5,6])(C[5,6]O[5,6]C)(CHHN){1|H<1>,2|C<3>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,6]O[5,5]C)(N[5]C[5,6a]C)(H){1|C<4>,1|O<2>,3|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	117.8238	1.433	4	117.8238	2.053	4	117.8238	2.053	4	117.8238	2.053	4	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(H)2	117.3123	0.098	3	117.3123	0.010	3	117.3123	0.010	3	117.3123	0.010	3	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(C[5]O[5]HH)(O[5]C[5])	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CH3){1|C<4>,1|O<2>,1|S<4>,2|F<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(C[5]O[5]HH)(O[5]C[5]){1|C<3>,1|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	118.1500	0.000	1	118.1500	0.000	1	117.3785	1.190	2	117.3785	1.190	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:2:3:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(C[5]O[5]HH)(O[5]C[5])	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CH3){1|C<4>,1|O<2>,2|F<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(C[5]O[5]HH)(O[5]C[5]){1|C<3>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(H)3	116.6070	0.000	1	116.6070	0.000	1	117.3785	1.190	2	117.3785	1.190	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:2:4:	4:4:4:4:	4:4:3:1:	C[5,5,6]-4:C[5,6]-3:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH)	C[5,5,6](C[5,5,6,6]C[5,6]C[6,6]O[5,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HO)(CH3)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH){1|O<2>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6]C[6,6]O[5,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HO)(CH3){2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	122.4140	0.000	1	122.4140	0.000	1	122.4140	0.000	1	122.4140	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:S[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]O)(C[5,6]C[5,6]H)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]S[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]S[5,5])(CCHH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]O)(C[5,6]C[5,6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]S[5,5]C)(C[5]N[5]O)(H){2|C<3>,2|H<1>,2|O<1>}	C(C[5,5,6]C[5,5,6]C[5,6]S[5,5])(CCHH)(H)2	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	118.2290	0.000	1	118.2290	0.000	1	118.2290	0.000	1	118.2290	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	116.7880	0.000	1	116.7880	0.000	1	116.7880	0.000	1	116.7880	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:B[5]-3:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]B[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH)	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH)	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]B[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH){3|C<4>,5|C<3>}	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH){4|C<3>,4|C<4>}	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	119.5880	0.000	1	119.5880	0.000	1	119.5880	0.000	1	117.0830	12.550	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH)	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH)	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH){1|B<3>,3|C<3>,4|C<4>}	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH){3|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	117.0830	12.550	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:4:4:	4:3:3:2:	4:4:1:1:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C-4:	C[5,5,6]-4:N[5]-3:C[6]-3:O[5]-2:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(CCHH)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]H)(C[6]C[5,6]O)(O[5]C[5])	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(CN[5]HH)(H)2	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(CCHH){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]H)(C[6]C[5,6]O)(O[5]C[5]){1|C<4>,1|N<4>,3|C<3>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(CN[5]HH)(H)2	115.7160	0.000	2	115.7160	0.000	2	115.7160	0.000	2	115.7160	0.000	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6]H)(CH3)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6a]C[6]H)(C[5]C[6a]C[5])(H)	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6]H)(CH3){2|C<4>,2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6a]C[6]H)(C[5]C[6a]C[5])(H){1|N<3>,3|H<1>,5|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	116.0947	0.507	3	116.0947	0.257	3	116.0947	0.257	3	116.0947	0.257	3	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:H-1:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH)	C[5,5,6](C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH){1|C<3>,2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]HH)(H){1|C<4>,2|O<1>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	119.3310	0.000	1	119.3310	0.000	1	119.3310	0.000	1	119.3310	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	N[5,5,6,6]-4:C[5a,6]-3:C[5,5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5,6,6]C[5,6]2C[6])(C[5a,6]C[5a,6]N[5a])(C[5,5,6]C[5,6]2O)(CH3)	C[5,5,6](C[5,5,6]N[5,5,6,6]C[5a,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(OH)	C(C[5,5,6]N[5,5,6,6]C[5,5,6]C[5a,6])(H)3	C[5,5,6](N[5,5,6,6]C[5,6]2C[6])(C[5a,6]C[5a,6]N[5a])(C[5,5,6]C[5,6]2O)(CH3){10|H<1>,2|C<3>,2|C<4>}	C[5,5,6](C[5,5,6]N[5,5,6,6]C[5a,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(OH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[5,5,6]N[5,5,6,6]C[5,5,6]C[5a,6])(H)3	114.0700	0.000	1	114.0700	0.000	1	114.0700	0.000	1	114.0700	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:2:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]O[5,5]O[5,6]C)(O[5]C[5])(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C(C[5,5,6]C[5,5,6]2O[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]O[5,5]O[5,6]C)(O[5]C[5])(CH3){1|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<4>,1|O<2>,4|H<1>}	C(C[5,5,6]C[5,5,6]2O[5])(H)3	114.6630	0.000	1	114.6630	0.000	1	114.6630	0.000	1	114.6630	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]O[5,5]O[5,6]C)(O[5]C[5])(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,6]O[5,5]H)(O[5]C[5])(H)	C(C[5,5,6]C[5,5,6]2O[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]O[5,5]O[5,6]C)(O[5]C[5])(CH3){1|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,6]O[5,5]H)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]2O[5])(H)3	116.6690	0.000	1	116.6690	0.000	1	116.6690	0.000	1	116.6690	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C[5])(C[5,5,6]C[5,5]C[5,6]H)(O[5]N[5])(CH3)	C[5,5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5,6]C[3x5,6]C[5,5,6]O[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C[5])(C[5,5,6]C[5,5]C[5,6]H)(O[5]N[5])(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[5,5,6]C[3x5,6]C[5,5,6]O[5])(H)3	115.2980	0.000	1	115.2980	0.000	1	115.2980	0.000	1	116.4380	0.820	5	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[4,5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[4,5,6]C[5,6]C[4]2)(O[5,5]C[5,5,6])(CH3)	C[5,5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]O)(H)	C(C[5,5,6]C[4,5,6]C[5,5,6]O[5,5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[4,5,6]C[5,6]C[4]2)(O[5,5]C[5,5,6])(CH3){2|O<1>,3|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]O)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5,5,6]C[4,5,6]C[5,5,6]O[5,5])(H)3	117.5510	0.000	1	117.5510	0.000	1	117.5510	0.000	1	116.4380	0.820	5	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]O)(H){2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	115.8310	0.000	1	115.8310	0.000	1	115.8310	0.000	1	116.4380	0.820	5	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6,6]C[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CH3)	C[5,5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,5,6]C[5,6]O[5]C)(C[5]O[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5])(H)3	C[5,5,6](C[5,5,6]C[5,6,6]C[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,5,6]C[5,6]O[5]C)(C[5]O[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5])(H)3	116.7550	0.413	2	116.7550	0.171	2	116.7550	0.171	2	116.4380	0.820	5	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(H)2	113.8225	0.022	2	113.8225	0.000	2	114.9348	1.869	4	114.9348	1.869	4	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(C[5]N[5]O)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	116.0470	0.810	2	116.0470	0.657	2	114.9348	1.869	4	114.9348	1.869	4	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5,5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]C)(C[5,5,6]C[3x5,6]C[5,5]H)(O[5]C[5,5])(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]C)(C[5,5,6]C[5,5,6,6]O[5]C)(C[5,5]C[5,5]O[5]H)(H)	C(C[5,5,6]C[5,5,6,6]C[5,5,6]O[5])(H)3	C[5,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]C)(C[5,5,6]C[3x5,6]C[5,5]H)(O[5]C[5,5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]C)(C[5,5,6]C[5,5,6,6]O[5]C)(C[5,5]C[5,5]O[5]H)(H){3|C<3>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6,6]C[5,5,6]O[5])(H)3	115.0005	0.581	2	115.0005	0.337	2	115.0005	0.337	2	116.6946	1.102	10	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	117.3455	0.599	2	117.2962	0.278	6	117.1181	0.343	8	116.6946	1.102	10	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(H){2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	117.2715	0.585	4	117.2962	0.278	6	117.1181	0.343	8	116.6946	1.102	10	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,6,6]HH)(C[5,6]C[5,6,6]HO)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,6,6])(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5,6]C)(C[5,6]C[5,6,6]HH)(C[5,6]C[5,6,6]HO)(H){2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	116.5840	0.501	2	116.5840	0.251	2	117.1181	0.343	8	116.6946	1.102	10	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5])(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CNO)	C(C[5,5,6]C[5,5,6]2O[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5])(CH3){1|C<4>,1|O<1>,7|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CNO){1|C<3>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]2O[5])(H)3	116.7660	0.000	1	116.7660	0.000	1	116.7660	0.000	1	116.7660	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5])(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)	C(C[5,5,6]C[5,5,6]2O[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5])(CH3){1|C<4>,1|O<1>,7|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5,6]2O[5])(H)3	118.1090	0.000	1	118.1090	0.000	1	118.1090	0.000	1	118.1090	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:3:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(H){3|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:3:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,2|O<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	108.9450	0.000	1	108.9450	0.000	1	108.9450	0.000	1	108.9450	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CH3)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	112.3880	0.000	1	112.3880	0.000	1	112.3880	0.000	1	112.3880	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:3:3:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:B[5]-3:C-4:	C[5,5,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]B[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH)	C(C[5,5,6]C[5,5,6]2B[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH){4|C<3>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]B[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH){3|C<4>,5|C<3>}	C(C[5,5,6]C[5,5,6]2B[5])(CH3)(H)2	114.3640	0.000	1	114.3640	0.000	1	114.3640	0.000	1	111.7140	14.045	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:3:3:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH)	C(C[5,5,6]C[5,5,6]2C[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH){3|C<3>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH){1|B<3>,3|C<3>,4|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CH3)(H)2	109.0640	0.000	1	109.0640	0.000	1	109.0640	0.000	1	111.7140	14.045	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:3:4:4:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C[5]-4:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]HH)(C[5]O[5]HO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]HH)(C[5]O[5]HO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	119.4450	0.000	1	119.4450	0.000	1	119.4450	0.000	1	119.4450	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	115.8960	0.000	1	115.8960	0.000	1	115.6320	0.139	2	115.6320	0.139	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|C<3>,1|N<3>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	115.3680	0.000	1	115.3680	0.000	1	115.6320	0.139	2	115.6320	0.139	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C(C[5,5,6]C[5,5,6]2C[5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CHHO){1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(OH)(H)2	114.1840	0.000	1	114.1840	0.000	1	114.1840	0.000	1	114.1840	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]O)(CH3){3|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(H){1|O<1>,3|C<3>,5|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	113.9870	0.392	2	113.9870	0.153	2	113.9870	0.153	2	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	117.8440	0.000	1	117.8440	0.000	1	117.8440	0.000	1	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[3,5,6]C[5,5,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[3,5,6]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[3,5,6]C[5,5,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[3,5,6]O)(CH3){1|O<2>,3|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	112.5190	0.000	1	112.5190	0.000	1	113.0957	0.299	3	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5,6a]O)(CH3){3|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	113.3840	0.315	2	113.3840	0.099	2	113.0957	0.299	3	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]C[5]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(P[5,5]C[5,5,6]C[6a]Pt)(C[5,6]C[5,6]C)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]C[5]C)(CH3){1|Pt<4>,1|C<4>,2|H<1>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(P[5,5]C[5,5,6]C[6a]Pt)(C[5,6]C[5,6]C)(H){1|P<4>,2|C<4>,2|H<1>,3|C<3>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	112.3240	0.000	1	112.3240	0.000	1	112.3240	0.000	1	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:Cl-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Cl)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Cl)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]Cl)(Cl)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Cl)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]O)(CH3){2|Cl<1>,2|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Cl)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]Cl)(Cl){1|Cl<1>,1|C<4>,2|O<1>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]C)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]C)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	115.7450	0.000	1	115.7450	0.000	1	114.1395	5.155	2	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,5,6]P[5,5,6]C[5]H)(C[5]O[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,5,6]P[5,5,6]C[5]H)(C[5]O[5]O)(H){1|C<3>,1|C<4>,1|O<2>,1|S<1>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	112.5340	0.000	1	112.5340	0.000	1	114.1395	5.155	2	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6a]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5,6a]C[5,6a]C[6a])(CH3)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6a]C[6,6a]H)(C[5,6a]C[5,6a]C[6a])(H)	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5,6a]C[5,6a]C[6a])(CH3){1|C<4>,1|H<1>,6|C<3>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6a]C[6,6a]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,6|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	112.0875	0.746	2	112.0875	0.557	2	112.0875	0.557	2	113.9554	4.242	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH){1|C<3>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	112.5145	0.827	2	111.8985	0.764	4	111.8985	0.764	4	112.0428	0.597	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH){1|C<3>,3|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	111.2825	0.301	2	111.8985	0.764	4	111.8985	0.764	4	112.0428	0.597	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]C)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]C)(H){1|C<3>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	112.3315	0.665	2	112.3315	0.443	2	112.3315	0.443	2	112.0428	0.597	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	114.5125	1.036	2	114.5333	0.538	3	114.5333	0.538	3	113.5781	2.672	7	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,2|O<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	114.5750	0.000	1	114.5333	0.538	3	114.5333	0.538	3	113.5781	2.672	7	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	111.4150	1.106	2	111.4150	1.223	2	111.4150	1.223	2	113.5781	2.672	7	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	114.3085	0.757	2	114.3085	0.574	2	114.3085	0.574	2	113.5781	2.672	7	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	117.4270	0.000	1	117.4270	0.000	1	118.1650	1.089	2	118.1650	1.089	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CHHO)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CHHO){1|C<4>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	118.9030	0.000	1	118.9030	0.000	1	118.1650	1.089	2	118.1650	1.089	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CHHO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3)	C(C[5,5,6]C[5,5,6]2C[5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CHHO){1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(OH)(H)2	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	113.2040	0.000	1	113.2040	0.000	1	113.2040	0.000	1	113.2040	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:B[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH)	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH)	C(C[5,5,6]C[5,5,6]2B[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH){4|C<3>,4|C<4>}	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH){3|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]2B[5])(CH3)(H)2	114.2960	0.000	1	114.2960	0.000	1	114.2960	0.000	1	114.9235	0.788	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:B[5]-3:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH)	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH)	C(C[5,5,6]C[5,5,6]2C[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH){3|C<3>,3|C<4>}	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH){4|C<3>,4|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(CH3)(H)2	115.5510	0.000	1	115.5510	0.000	1	115.5510	0.000	1	114.9235	0.788	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[3,5,6]-4:C[5,5,6]-4:C[5,5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[3,5,6]C[5,5,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[3,5,6]O)(CH3)	C[5,5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[3,5,6]C[5,5,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[3,5,6]O)(CH3){1|O<2>,3|C<3>,4|H<1>}	C[5,5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(H){2|O<1>,3|C<3>,4|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	113.2625	9.387	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:P[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]C[5]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]P[5,5]H)(P[5]C[6a]C[5]Pt)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]C[5]C)(CH3){1|Pt<4>,1|C<4>,2|H<1>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]P[5,5]H)(P[5]C[6a]C[5]Pt)(H){2|C<4>,2|H<1>,4|C<3>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	113.2625	9.387	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6]-4:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH){1|C<3>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(H){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	113.9340	0.284	2	114.8785	2.059	4	114.8785	2.059	4	114.8785	2.059	4	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6]-4:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH){1|C<3>,3|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(H){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	115.8230	1.590	2	114.8785	2.059	4	114.8785	2.059	4	114.8785	2.059	4	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C[5]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,6]C[6]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,6]C[6]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O){1|C<3>,3|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.8360	0.314	3	117.8360	0.099	3	117.8360	0.099	3	116.7132	1.680	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]H)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]H)(CH3){1|O<1>,2|O<2>,4|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.9910	0.000	1	114.9910	0.000	1	115.5903	0.319	3	116.7132	1.680	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	115.8900	0.314	2	115.8900	0.099	2	115.5903	0.319	3	116.7132	1.680	6	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:3:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C[5]-3:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,6]C[6]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,6]C[6]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O){1|C<3>,3|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	119.0590	0.000	1	119.0590	0.000	1	119.0590	0.000	1	118.5650	0.488	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:3:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	118.0710	0.000	1	118.0710	0.000	1	118.0710	0.000	1	118.5650	0.488	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-3:O[5,6]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[5,6]C[6,6]O[5,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HO)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH)	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,5,6](C[5,5,6,6]C[5,6]C[6,6]O[5,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HO)(CH3){2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	114.5340	0.000	1	114.5340	0.000	1	114.5340	0.000	1	114.5340	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6a]2C[5,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])2(C[5,6]C[5,5,6]CC)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6a]2C[5,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])2(C[5,6]C[5,5,6]CC){1|C<4>,1|O<2>,4|C<3>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	113.0460	0.000	1	113.0460	0.000	1	113.0460	0.000	1	113.0460	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5,5])(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5,5])(H){1|N<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.4551	0.813	8	114.4551	0.661	8	114.4551	0.661	8	114.4551	0.661	8	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O[5]-2:O[5]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(O[5]C[5,6])2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(O[5]C[5,6])2{5|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	115.5780	0.000	1	115.5780	0.000	1	114.6720	1.642	2	114.6720	1.642	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O[5]-2:O[5]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(O[5]C[5])2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(O[5]C[5])2{3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	113.7660	0.000	1	113.7660	0.000	1	114.6720	1.642	2	114.6720	1.642	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6,6]C[5,6]2C[6,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]HO)(O[5,6]C[5,6])(CCO)	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,5,6](C[5,5,6,6]C[5,6]2C[6,6])(C[5,5,6]C[5,6]O[5,6]C)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]HO)(O[5,6]C[5,6])(CCO){1|C<3>,1|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	114.2385	0.431	2	114.2385	0.185	2	114.2385	0.185	2	114.2385	0.185	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5])(CH3)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]C)(O[5]C[5])(CH3){1|C<4>,1|O<1>,7|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	115.0260	0.000	1	115.0260	0.000	1	115.0260	0.000	1	115.0260	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]HH)(CH3)	C[5,5,6](C[5,5,6,6]C[5,6,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]H)(H)	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]HH)(CH3){1|C<3>,1|H<1>,3|C<4>}	C[5,5,6](C[5,5,6,6]C[5,6,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6]C[6]H)(H){3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3)	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]O[5]O)(OC)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]O[5]O)(OC){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	111.8210	0.000	1	111.8210	0.000	1	111.8210	0.000	1	112.6545	1.389	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(OH)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3){1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]O)(OH){1|O<2>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	113.4880	0.000	1	113.4880	0.000	1	113.4880	0.000	1	112.6545	1.389	2	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,5,6]C[3x5,6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3){2|H<1>,2|O<2>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,5,6]C[3x5,6]C[5]C)(C[5]C[5]HH)(H){3|O<2>,4|C<4>,6|H<1>}	C(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(H)3	112.0735	0.738	2	112.0735	0.544	2	112.0735	0.544	2	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	116.4590	0.000	1	116.4590	0.000	1	116.4590	0.000	1	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,6]2C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]2C)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5,6]C[5,6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5,6]C[5,6]C[5]C)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	114.6570	0.000	1	114.6570	0.000	1	114.6570	0.000	1	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(C[5]C[5]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(C[5]C[5]HH)(H){3|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	115.4815	1.784	4	115.4815	3.183	4	114.7610	3.204	6	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,2|O<1>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	113.3200	0.492	2	113.3200	0.242	2	114.7610	3.204	6	114.3827	3.164	12	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]Se[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]N[5]HH)(OH)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Se<2>,1|N<3>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]Se[5]H)(C[5,5,6]C[5,5]C[5,6]C)(C[5]N[5]HH)(OH){1|C<3>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.1930	0.000	1	114.1930	0.000	1	114.1930	0.000	1	114.1930	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:S[5]-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|O<1>,3|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO){3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.6020	0.000	1	117.6020	0.000	1	117.6020	0.000	1	117.6020	0.000	1	115.8421	6.611	175	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:3:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-3:N[5,6]-3:C[5,5]-4:C-4:	C[5,5,6]-4:C[5]-3:C[5]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[5,5]C[5]2O)(CH3)	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5]C[6a]C[5])(C[5]C[5]C)(OH)	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	C[5,5,6](C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[5,5]C[5]2O)(CH3){2|H<1>,5|C<3>}	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5]C[6a]C[5])(C[5]C[5]C)(OH){6|C<3>}	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	114.7480	0.000	1	114.7480	0.000	1	114.7480	0.000	1	114.7480	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5a,6]-3:C[5,5]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5a,6]N[5,5a,6]C[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,5a,6]O[5,6]C)(C[5,5,6]N[5,5a,6]C[5,6]H)(OH)(H)	C(C[5,5,6]C[5,5a,6]C[5,5]O[5,6])(OH)(H)2	C[5,5,6](C[5,5a,6]N[5,5a,6]C[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO){1|N<3>,2|N<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,5a,6]O[5,6]C)(C[5,5,6]N[5,5a,6]C[5,6]H)(OH)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C(C[5,5,6]C[5,5a,6]C[5,5]O[5,6])(OH)(H)2	120.1250	0.000	1	120.1250	0.000	1	120.7435	0.765	2	120.7435	0.765	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5a,6]-3:C[5,5]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5a,6]N[5,5a,6]N[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,5a,6]O[5,6]C)(C[5,5,6]N[5,5a,6]C[5,6]H)(OH)(H)	C(C[5,5,6]C[5,5a,6]C[5,5]O[5,6])(OH)(H)2	C[5,5,6](C[5,5a,6]N[5,5a,6]N[5a])(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>,2|N<2>}	C[5,5](C[5,5,6]C[5,5a,6]O[5,6]C)(C[5,5,6]N[5,5a,6]C[5,6]H)(OH)(H){1|H<1>,1|N<3>,2|N<2>}	C(C[5,5,6]C[5,5a,6]C[5,5]O[5,6])(OH)(H)2	121.3620	0.000	1	121.3620	0.000	1	120.7435	0.765	2	120.7435	0.765	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:P[5,5,6]-3:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|C<4>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2)(H)2{2|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9195	0.250	2	114.9195	0.062	2	114.9195	0.062	2	114.9195	0.062	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5,5]-4:C[5,6]-3:C-4:	P[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](P[5,5,6]C[5,6]2Pd)(C[5,5,6]C[5,6]2C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|Pd<4>,4|C<3>}	C[5,5](P[5,5,6]C[5,6]2Pd)(C[5,5,6]C[5,6]2C)(H)2{1|C<4>,3|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.0495	1.938	2	111.0495	3.757	2	111.6160	2.739	4	111.6160	2.739	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5,5]-4:C[5,6]-3:C-4:	P[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](P[5,5,6]C[5,6]2Rh)(C[5,5,6]C[5,6]2C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|Rh<6>,4|C<3>}	C[5,5](P[5,5,6]C[5,6]2Rh)(C[5,5,6]C[5,6]2C)(H)2{1|C<4>,3|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.1825	1.783	2	112.1825	3.178	2	111.6160	2.739	4	111.6160	2.739	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3)	C[5,5](C[3x5,6]C[5,6,6a]N[5,5,6]C[5,6a])(C[5,5,6]C[5,6,6a]C[5,6]C)(CH3)(H)	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3){1|H<1>,1|S<4>,3|C<3>}	C[5,5](C[3x5,6]C[5,6,6a]N[5,5,6]C[5,6a])(C[5,5,6]C[5,6,6a]C[5,6]C)(CH3)(H){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	116.9430	0.000	1	116.9430	0.000	1	116.9430	0.000	1	116.9430	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Zn<4>,1|C<3>,1|N<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|C<3>,1|N<3>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.9425	0.616	4	117.9425	0.379	4	117.9425	0.379	4	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5a,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5a,6]C[5,5a,6]N[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,5a,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5a,6]C[5,5a,6]N[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C(C[5,5,6]C[5,5a,6]C[5,5]C[5,6])(H)3	118.9838	0.741	12	118.9838	0.549	12	118.9838	0.549	12	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	118.4040	0.000	1	118.1778	0.176	14	118.1778	0.176	14	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	118.1604	0.431	13	118.1778	0.176	14	118.1778	0.176	14	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2{2|N<2>,4|H<1>}	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	118.7654	0.781	5	118.7115	0.505	6	118.7115	0.505	6	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	118.4420	0.000	1	118.7115	0.505	6	118.7115	0.505	6	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|P<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|P<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.6490	0.000	1	118.6490	0.000	1	118.6490	0.000	1	118.5131	0.494	37	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HO)(O[5,6]C[5,6,6])(O[5,6]C[5,6])(CH3)	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]O[5,6]2C)(OH)(H)	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HO)(O[5,6]C[5,6,6])(O[5,6]C[5,6])(CH3){1|H<1>,1|O<1>,2|C<4>}	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]O[5,6]2C)(OH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	121.3505	0.827	2	121.1647	0.291	4	121.1647	0.291	4	121.1647	0.291	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HO)(O[5,6]C[5,6,6])(O[5,6]C[5,6])(CH3)	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]O[5,6]2C)(OH)(H)	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HO)(O[5,6]C[5,6,6])(O[5,6]C[5,6])(CH3){1|H<1>,1|O<1>,2|C<4>}	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]O[5,6]2C)(OH)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	120.9790	0.226	2	121.1647	0.291	4	121.1647	0.291	4	121.1647	0.291	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3)	C[5,5](C[5,5,6]O[5,6]2C)2(CCHH)(H)	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3){1|C<4>}	C[5,5](C[5,5,6]O[5,6]2C)2(CCHH)(H)	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	124.0560	0.379	2	124.0560	0.144	2	123.6947	0.230	4	123.6947	0.230	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3)	C[5,5](C[5,5,6]O[5,6]2C)2(CC[6a]HH)(H)	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3){1|C<4>}	C[5,5](C[5,5,6]O[5,6]2C)2(CC[6a]HH)(H)	C(C[5,5,6]C[5,5]O[5,6]2)(H)3	123.3335	0.155	2	123.3335	0.024	2	123.6947	0.230	4	123.6947	0.230	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:2:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-3:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(O[5,6]N[5,6])(CH3)	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(O[5,6]N[5,6])(CH3){1|C<3>,2|C<4>}	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3){1|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	120.0885	0.241	2	120.0885	0.058	2	120.0885	0.058	2	120.0885	0.058	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:3:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]O)(N[5,6]C[5,6]H)(CH3)	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]O)(N[5,6]C[5,6]H)(CH3){3|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OC)(H){1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	119.5540	0.000	1	119.5540	0.000	1	119.5540	0.000	1	119.5540	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:As[5,6]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(As[5,6]P[5,6]P)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H)	C(C[5,5,6]As[5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]CH)(As[5,6]P[5,6]P)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|W<6>,2|C<4>}	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H){1|H<1>,1|P<4>,1|W<6>,2|C<4>}	C(C[5,5,6]As[5,6]C[5,5]C[5,6])(H)3	117.5140	0.000	1	117.5140	0.000	1	117.5140	0.000	1	117.5140	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3)	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3){2|C<4>}	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3){1|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	118.2145	0.180	2	118.2145	0.033	2	118.2145	0.033	2	118.2145	0.033	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C[6])(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C[6])(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	110.2520	0.000	1	110.2520	0.000	1	110.2520	0.000	1	110.2520	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,3x6]-4:C[5,6,6a]-3:C[5,5]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]HH)(CCHH)	C[5,5](C[5,5,6]C[5,5,3x6]C[5,6,6a]C)(C[5,5,6]C[5,5,3x6]C[5,6,6a]H)(H)2	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]HH)(CCHH){1|C<4>,2|H<1>,7|C<3>}	C[5,5](C[5,5,6]C[5,5,3x6]C[5,6,6a]C)(C[5,5,6]C[5,5,3x6]C[5,6,6a]H)(H)2{6|C<3>}	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	117.7080	8.861	2	117.7080	78.526	2	117.7080	78.526	2	117.7080	78.526	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5,6]-3:C[5,5]-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(N[5,6]O[5]O[6])(C[5,5]C[5]2H)(CH3)	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5]C[5,6]HH)(C[5]O[5]HH)(H)	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(N[5,6]O[5]O[6])(C[5,5]C[5]2H)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5]C[5,6]HH)(C[5]O[5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:4:4:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)(CHH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)(CHH){1|O<1>,2|O<2>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.7370	0.000	1	119.7370	0.000	1	119.7370	0.000	1	119.7370	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,2|O<2>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.4730	0.166	3	119.4730	0.028	3	119.4730	0.028	3	119.4730	0.028	3	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CH3)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2H)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CH3){2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2H)(OC)(H){2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	117.8370	0.000	1	117.8370	0.000	1	117.8370	0.000	1	118.4665	0.793	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]O[5,6]N[6a]H)(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CH3)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)2(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,6]O[5,6]N[6a]H)(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)2(OH)(H){1|N<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	119.0960	0.000	1	119.0960	0.000	1	119.0960	0.000	1	118.4665	0.793	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:N-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HN)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(NN)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HN)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(NN)(H){1|N<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	119.3150	0.000	1	119.3150	0.000	1	119.3150	0.000	1	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]N[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]C)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]N[5,6]HH)(O[5,6]C[5,6])(CHHO){1|C<3>,1|N<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]C)(OH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	119.5320	0.000	1	119.5320	0.000	1	119.2489	0.519	7	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OH)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	118.5330	0.000	1	118.5330	0.000	1	119.2489	0.519	7	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|C<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OH)(H){1|C<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	120.0380	0.000	1	119.6637	0.116	3	119.2489	0.519	7	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OH)(H){1|N<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	119.4765	0.149	2	119.6637	0.116	3	119.2489	0.519	7	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OP[5])(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(OP[5])(H){1|N<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	117.9930	0.000	1	117.9930	0.000	1	119.2489	0.519	7	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)2(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OS)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|C<4>,1|H<1>,1|N<3>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)2(OH)(H){1|N<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OS)(H)2	119.6930	0.000	1	119.6930	0.000	1	119.2489	0.519	7	119.2571	0.446	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CCCH)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(CH3)2(H)	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(CH3)2(H)	119.7590	0.000	1	119.7590	0.000	1	119.7590	0.000	1	119.7590	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]O[5]H)(O[5,6]C[5,5,6])(CHHO)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5]C[5,5,6]C[5]H)(C[5]O[5]HO)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OSi)(H)2	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]O[5]H)(O[5,6]C[5,5,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5]C[5,5,6]C[5]H)(C[5]O[5]HO)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OSi)(H)2	116.7360	0.000	1	116.7360	0.000	1	116.7360	0.000	1	116.7360	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Cl)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Cl)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]O)(CH3){2|Cl<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(H)2{2|Cl<1>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	118.6290	0.000	1	118.6290	0.000	1	116.2217	2.716	6	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	115.0820	0.371	3	115.0820	0.138	3	116.2217	2.716	6	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	116.7275	1.761	2	116.7275	3.103	2	116.2217	2.716	6	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(P[5,5,6]C[5,5,6]C[5,6]S)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(P[5,5,6]C[5,5,6]C[5,6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	113.4450	0.000	1	113.4450	0.000	1	113.4450	0.000	1	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.7040	0.000	1	116.7040	0.000	1	117.4252	2.078	5	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|O<1>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.2460	1.748	3	117.2460	3.056	3	117.4252	2.078	5	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|O<1>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.6840	0.000	1	118.6840	0.000	1	117.4252	2.078	5	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.9510	0.000	1	111.9315	0.001	2	111.9315	0.001	2	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<4>,1|S<1>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.9120	0.000	1	111.9315	0.001	2	111.9315	0.001	2	115.8403	5.509	14	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH){1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	119.2590	0.000	1	119.2590	0.000	1	119.2590	0.000	1	118.3485	1.658	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[6a]-3:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CC[6a]HH)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(C[6a]C[6a]2)(H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CC[6a]HH){1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(C[6a]C[6a]2)(H)2	117.4380	0.000	1	117.4380	0.000	1	117.4380	0.000	1	118.3485	1.658	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	116.7350	0.000	1	116.7350	0.000	1	116.7350	0.000	1	116.7350	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(OC)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(OC)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	116.2170	0.000	1	116.2170	0.000	1	116.2170	0.000	1	115.8250	0.307	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5]-4:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5]C[5]HH)(O[5]N[5])(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5]C[5]HH)(O[5]N[5])(H){2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.4330	0.000	1	115.4330	0.000	1	115.4330	0.000	1	115.8250	0.307	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:1:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(OC)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(OC)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	119.9745	1.651	2	119.9745	2.726	2	116.6415	15.757	4	116.5001	8.726	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:1:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(OH)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(OH)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	113.0740	0.000	1	113.0740	0.000	1	116.6415	15.757	4	116.5001	8.726	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:1:	4:4:4:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(OC)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(OC)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	113.5430	0.000	1	113.5430	0.000	1	116.6415	15.757	4	116.5001	8.726	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|H<1>,2|C<4>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(OC)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	116.3588	2.133	4	116.3588	4.550	4	116.3588	4.550	4	116.5001	8.726	8	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:2:2:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5]-4:O[5]-2:O-2:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CCHH)	C[5,5](C[5,5,6]C[5,6]2C)(C[5]C[5]CO)(O[5]N[5])(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CCHH){1|O<2>,2|C<4>,6|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5]C[5]CO)(O[5]N[5])(OH){2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	115.3515	0.606	2	115.3515	0.367	2	115.3515	0.367	2	115.3515	0.367	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.3760	0.000	1	119.3760	0.000	1	119.3760	0.000	1	119.3760	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]H)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[5]C[5]O[5]H)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]H)(CH3){1|O<1>,2|O<2>,4|C<4>,5|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[5]C[5]O[5]H)(H){2|C<4>,3|C<3>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	118.8750	0.000	1	118.8750	0.000	1	118.8750	0.000	1	117.5055	3.751	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:P[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(P[5,6]As[5,6]HW)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H)	C(C[5,5,6]C[5,5]C[5,6]P[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]CH)(P[5,6]As[5,6]HW)(C[5,6]C[5,6]C)(CH3){1|P<4>,2|C<4>}	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H){1|H<1>,1|P<4>,1|W<6>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]P[5,6])(H)3	116.1360	0.000	1	116.1360	0.000	1	116.1360	0.000	1	117.5055	3.751	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH){1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	118.8960	0.351	2	118.8960	0.123	2	118.8960	0.123	2	118.8960	0.123	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:4:4:2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[5]C[5]O[5]H)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2C)(C[5]C[5]O[5]H)(H){2|C<4>,3|C<3>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	120.2040	0.000	1	120.2040	0.000	1	120.2040	0.000	1	120.2040	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)(CHH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)(CHH){1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.3220	0.000	1	119.3220	0.000	1	119.3220	0.000	1	119.3220	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.4530	0.000	1	118.4530	0.000	1	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,2|C<4>}	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.6218	1.136	8	118.6218	1.291	8	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|N<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|N<3>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.9930	0.000	1	117.4608	4.981	20	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|P<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|P<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.6530	0.000	1	117.4608	4.981	20	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|P<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|P<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.4770	0.000	1	117.4608	4.981	20	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.7025	2.515	14	117.4608	4.981	20	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.0857	0.553	3	117.4608	4.981	20	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.0840	0.712	3	119.1242	0.981	24	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.1334	1.002	10	119.1242	0.981	24	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<1>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.2460	0.552	2	119.1242	0.981	24	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|N<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.9013	0.297	3	119.1242	0.981	24	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|N<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.8685	1.501	4	119.1242	0.981	24	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|P<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|P<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.3620	1.245	2	119.1242	0.981	24	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.6353	0.387	3	119.6353	0.149	3	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|Br<1>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){1|Br<1>,1|O<1>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.2695	0.366	2	119.2695	0.134	2	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3){4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|P<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.1790	0.000	1	117.1790	0.000	1	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(CH3){1|S<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|S<2>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	121.3640	3.707	2	121.3640	13.739	2	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.1583	0.752	81	119.1608	0.559	82	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.3630	0.000	1	119.1608	0.559	82	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3){2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.6721	1.242	7	117.6721	1.543	7	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,1|O<2>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	119.1360	0.580	4	119.1360	0.336	4	118.8598	1.781	154	118.8598	1.781	154	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:3:3:2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:O-2:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	120.9540	0.000	1	120.9540	0.000	1	120.9540	0.000	1	120.9540	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	118.6960	2.971	7	118.6960	8.830	7	118.8178	12.152	90	118.8178	12.152	90	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	115.3610	0.000	2	115.3610	0.000	2	118.8178	12.152	90	118.8178	12.152	90	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	116.1340	0.000	1	116.1340	0.000	1	118.8178	12.152	90	118.8178	12.152	90	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	117.1843	0.999	3	117.1843	0.997	3	118.8178	12.152	90	118.8178	12.152	90	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	119.0171	3.599	77	119.0171	12.951	77	118.8178	12.152	90	118.8178	12.152	90	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6a]-3:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2C)(C[5]C[5,6]HH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]HH)(CH3){2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]2C)(C[5]C[5,6]HH)(H){4|H<1>,5|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.0780	0.000	1	114.0780	0.000	1	114.0780	0.000	1	114.0780	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5,5]-4:C-4:	C[5,5,6]-4:O[5]-2:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,5]O[5]2H)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(O[5]C[5,6,6])(O[5]C[5])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,5]O[5]2H)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(O[5]C[5,6,6])(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	112.9940	0.390	2	112.9940	0.152	2	112.9940	0.152	2	112.9940	0.152	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:O[5]-2:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3){1|Cr<6>,1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.9010	0.000	1	111.1690	1.278	4	111.1690	1.278	4	111.1690	1.278	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:O[5]-2:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|H<1>,1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.9440	0.000	1	111.1690	1.278	4	111.1690	1.278	4	111.1690	1.278	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:O[5]-2:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3){1|Mo<6>,1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	110.4155	1.249	2	111.1690	1.278	4	111.1690	1.278	4	111.1690	1.278	4	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-3:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.7710	0.000	1	117.7710	0.000	1	117.7710	0.000	1	117.7710	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3)	C[5,5](C[3x5,6]C[3x5,6]C[5,5,6]O)(C[5,5,6]C[5,5,6]C[5,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[5,5](C[3x5,6]C[3x5,6]C[5,5,6]O)(C[5,5,6]C[5,5,6]C[5,6]C)(H)2{1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]O)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3){1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]O)(H)2{2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.7390	0.000	1	117.7390	0.000	1	117.9925	0.129	2	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6a]2C[5,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6a]2C[5,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2{2|C<3>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	118.2460	0.000	1	118.2460	0.000	1	117.9925	0.129	2	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,5](C[5,5,6,6]C[5,6,6]2O)(C[5,5,6]C[5,6]2C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|C<3>,2|C<4>,2|O<2>}	C[5,5](C[5,5,6,6]C[5,6,6]2O)(C[5,5,6]C[5,6]2C)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.5080	0.741	2	117.2482	0.799	5	117.2482	0.799	5	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,5](C[5,5,6,6]C[5,6,6]2O)(C[5,5,6]C[5,6]2C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5,5](C[5,5,6,6]C[5,6,6]2O)(C[5,5,6]C[5,6]2C)(H)2{1|O<2>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.7417	0.641	3	117.2482	0.799	5	117.2482	0.799	5	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)2(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)2(H)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.0170	0.000	1	117.0170	0.000	1	117.5524	1.003	9	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|O<2>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.6860	1.114	7	117.6860	1.242	7	117.5524	1.003	9	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)2(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)2(H)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.1530	0.000	1	117.1530	0.000	1	117.5524	1.003	9	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6]N[6]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6]N[6]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2{2|C<4>,2|N<3>,4|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.4505	0.343	2	115.4505	0.118	2	116.1423	1.495	3	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]O[6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]O[6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	117.5260	0.000	1	117.5260	0.000	1	116.1423	1.495	3	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.7507	2.024	20	116.7507	4.096	20	116.7152	3.559	23	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|N<3>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.8450	0.000	1	116.8450	0.000	1	116.7152	3.559	23	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|N<3>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.4830	0.000	1	116.2955	0.070	2	116.7152	3.559	23	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){3|H<1>,4|C<4>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(H)2{1|N<3>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.1080	0.000	1	116.2955	0.070	2	116.7152	3.559	23	117.0271	2.525	43	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(OC)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,6|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(OC)(H){1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	116.1560	0.000	1	116.1560	0.000	1	116.1560	0.000	1	115.7140	1.198	5	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[3x5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2C)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2C)(OH)(H){1|O<2>,3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.6035	1.231	4	115.6035	1.516	4	115.6035	1.516	4	115.7140	1.198	5	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CCH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO){2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CCH)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	116.6460	1.338	2	116.6460	1.790	2	116.6460	1.790	2	116.6933	0.902	3	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:2:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CCH)(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(OSi)(H)2	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(CHHO){3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CCH)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(OSi)(H)2	116.7880	0.000	1	116.7880	0.000	1	116.7880	0.000	1	116.6933	0.902	3	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[3x5,6]O[5,6]O)(CH3)(H)	C(C[5,5,6]C[3x5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[3x5,6]O[5,6]O)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5,6]C[3x5,6]C[5,5]C[5,6])(H)3	118.3470	0.000	1	118.3470	0.000	1	118.3470	0.000	1	118.3470	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH){1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.5765	0.145	2	116.5765	0.021	2	116.5765	0.021	2	116.5765	0.021	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[4,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[4,5,6]C[5,6]C[4]O[4])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[4,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[4,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[4,5,6]C[5,6]C[4]O[4])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<5>,6|H<1>}	C[5,5](C[5,5,6]C[4,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[4,5,6]C[5,5]C[5,6])(H)3	117.2950	0.000	1	117.2950	0.000	1	117.2950	0.000	1	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Se<2>,1|N<3>,6|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|Se<2>,1|C<4>,1|O<2>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.1730	0.000	1	117.1730	0.000	1	117.5498	1.241	12	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.9139	0.610	8	117.9139	0.373	8	117.5498	1.241	12	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|O<1>,3|C<4>,6|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|S<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.4650	0.000	1	114.4650	0.000	1	117.5498	1.241	12	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{2|O<2>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	117.5300	0.000	1	117.5300	0.000	1	117.5498	1.241	12	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){2|O<2>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	118.1190	0.000	1	118.1190	0.000	1	117.5498	1.241	12	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H){2|Cl<1>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	118.1140	0.000	1	118.1140	0.000	1	117.7893	0.098	3	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H){3|Cl<1>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	117.6270	0.192	2	117.6270	0.037	2	117.7893	0.098	3	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{3|O<2>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.4173	0.293	3	118.4173	0.086	3	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.4530	0.000	1	117.4530	0.000	1	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<2>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.8863	0.543	14	117.1050	1.326	25	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.1107	0.926	11	117.1050	1.326	25	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)2(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)2(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|Cl<1>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.8250	0.000	1	117.8250	0.000	1	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.7180	1.854	2	116.9547	2.932	10	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.4820	0.408	4	116.9547	2.932	10	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.5457	1.547	4	116.9547	2.932	10	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<3>,1|O<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,2|O<2>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.1990	0.000	1	117.6402	2.421	21	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.4200	1.293	3	117.6402	2.421	21	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|N<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.9753	0.414	3	117.6402	2.421	21	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|S<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<3>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.8043	0.490	3	117.6402	2.421	21	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|Se<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|Se<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.3510	0.000	1	117.6402	2.421	21	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.6296	2.128	10	117.6402	2.421	21	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SnH)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SnH)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|Sn<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.4863	1.111	3	116.4863	1.235	3	117.3064	1.903	64	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	118.6490	0.815	2	118.6490	0.664	2	118.0738	0.450	28	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	119.3050	0.000	1	118.0295	0.431	26	118.0738	0.450	28	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	117.9094	0.578	20	118.0295	0.431	26	118.0738	0.450	28	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	119.4260	0.000	1	118.0295	0.431	26	118.0738	0.450	28	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|O<2>,1|P<3>,6|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	117.7190	0.528	2	118.0295	0.431	26	118.0738	0.450	28	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|O<2>,1|P<4>,6|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	118.2050	0.156	2	118.0295	0.431	26	118.0738	0.450	28	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Co<9>,2|C<4>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.9675	1.611	2	115.9675	2.597	2	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|N<2>,1|N<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.6345	0.078	2	116.6345	0.006	2	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,6|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.0150	0.000	1	114.0150	0.000	1	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.7520	0.000	1	115.7520	0.000	1	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3){2|C<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|N<3>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.5705	0.159	2	116.5705	0.025	2	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.1140	0.000	1	117.1140	0.000	1	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.4980	0.045	2	117.4980	0.002	2	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.6645	0.269	2	117.6645	0.073	2	116.5808	1.254	13	117.4420	1.529	121	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:N-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	117.8220	0.000	1	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	113.7475	1.234	2	113.7475	1.523	2	115.9377	15.152	3	115.5363	6.443	6	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	120.3180	0.000	1	120.3180	0.000	1	115.9377	15.152	3	115.5363	6.443	6	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	115.1140	0.000	1	115.1140	0.000	1	115.1350	0.473	3	115.5363	6.443	6	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	115.1455	0.972	2	115.1455	0.945	2	115.1350	0.473	3	115.5363	6.443	6	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	114.0927	1.201	3	114.0927	1.443	3	113.8508	0.883	5	113.8508	0.883	5	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	113.1670	0.000	1	113.1670	0.000	1	113.8508	0.883	5	113.8508	0.883	5	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|S<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	113.8090	0.000	1	113.8090	0.000	1	113.8508	0.883	5	113.8508	0.883	5	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:4:2:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C-4:O-2:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	117.7805	0.530	2	117.7805	0.281	2	117.7805	0.281	2	117.7805	0.281	2	117.9909	5.770	559	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:4:	4:3:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH){1|O<1>,2|C<3>,3|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	113.8310	0.000	1	113.8310	0.000	1	113.8310	0.000	1	114.5020	0.900	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:4:	4:3:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[6a]-3:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CC[6a]HH)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(C[6a]C[6a]2)(H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CC[6a]HH){1|O<1>,2|C<3>,3|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(C[6a]C[6a]2)(H)2	115.1730	0.000	1	115.1730	0.000	1	115.1730	0.000	1	114.5020	0.900	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-3:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]N[6])(O[6]C[6])(H){1|O<1>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.9722	0.650	20	114.9722	0.422	20	114.9722	0.422	20	114.9722	0.422	20	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:3:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[6,6a]-3:C[5,6]-4:O[6]-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]O[6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5,6]CC)(O[6]P[6])	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]O[6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5,6]CC)(O[6]P[6]){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.8950	0.000	1	115.8950	0.000	1	115.8950	0.000	1	115.8950	0.000	1	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6,6]-4:O[5,6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3)	C[5,6,6](C[5,5,6]C[3x5,6]C[5]C)(C[6,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(H)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[5,6,6](C[5,5,6]C[3x5,6]C[5]C)(C[6,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(H){2|O<2>,6|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	110.5400	0.000	1	110.5400	0.000	1	110.5400	0.000	1	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6,6]C[5,5,6]N[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]N[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H){1|C<3>,1|O<1>,5|C<4>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.4420	0.000	1	114.3870	0.006	2	114.3870	0.006	2	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6,6]C[5,5,6]N[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]N[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H){1|N<3>,1|O<1>,5|C<4>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.3320	0.000	1	114.3870	0.006	2	114.3870	0.006	2	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(O[6]C[6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(O[6]C[6])(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.1440	0.000	1	114.1440	0.000	1	113.5836	0.458	5	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]P[6]H)(O[6]C[5,6,6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<3>,4|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]P[6]H)(O[6]C[5,6,6])(H){1|C<3>,4|H<1>,5|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	113.8625	0.859	2	113.4435	0.480	4	113.5836	0.458	5	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]P[6]H)(O[6]C[5,6,6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<4>,4|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]P[6]H)(O[6]C[5,6,6])(H){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	113.0245	0.006	2	113.4435	0.480	4	113.5836	0.458	5	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:O[6]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C[5,6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H){2|C<3>,3|C<4>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	113.3408	1.553	9	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:O[6]-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(OSi)(H)2	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(CHHO){3|C<4>,3|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(O[6]C[6])(H){1|C<3>,1|O<2>,5|C<4>,7|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(OSi)(H)2	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6,6]-4:O[5,6]-2:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,5,6]C[3x5,6]C[5]C)(C[6,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[5,6,6](C[5,5,6]C[3x5,6]C[5]C)(C[6,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(OH){1|H<1>,1|O<2>,6|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	111.9230	0.000	1	111.9230	0.000	1	110.5625	3.702	2	110.5625	3.702	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6,6]-4:O[5,6]-2:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3)	C[5,6,6](C[5,5,6]C[3x5,6]C[5]C)(C[6,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[5,6,6](C[5,5,6]C[3x5,6]C[5]C)(C[6,6]C[5,6,6]HH)(O[5,6]C[5,5,6,6])(OH){2|O<2>,6|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	109.2020	0.000	1	109.2020	0.000	1	110.5625	3.702	2	110.5625	3.702	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:N[6]-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6]N[6]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6,6a]H)(N[6]C[6]H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6]N[6]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6,6a]H)(N[6]C[6]H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	113.8865	1.146	2	113.8865	1.314	2	113.8865	1.314	2	113.8865	1.314	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5,5]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,5]O[5]2H)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[6]2O[5])(C[6]C[6]HH)(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,5]O[5]2H)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[6]2O[5])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,4|C<3>,5|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	117.1730	0.106	2	117.1730	0.011	2	117.1730	0.011	2	117.1730	0.011	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,5,6]C[3x5,6]C[5]C)(C[6]C[6]HH)(CH3)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,5,6]C[3x5,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	113.9200	0.246	2	113.9200	0.061	2	113.9200	0.061	2	113.9200	0.061	2	114.3866	2.279	41	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-3:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(H)2	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(H)2{1|C<4>,2|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(H)3	119.3480	0.000	1	119.3480	0.000	1	119.3480	0.000	1	119.3480	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5,6]-4:S[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,6]C[5,6]HH)(S[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]N[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,5,6]C[5,6]N[5,6]S[5,5])(H)3	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,6]C[5,6]HH)(S[5,5]C[5,5,6])(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5,6](C[5,5,6]N[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(H)2{3|C<3>}	C(C[5,5,6]C[5,6]N[5,6]S[5,5])(H)3	115.6310	0.000	1	115.6310	0.000	1	115.6310	0.000	1	115.6310	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(OC)(H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO){3|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]CH)(H)2{1|H<1>,2|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(OC)(H)2	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:2:4:	4:4:1:1:	4:3:1:1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(CHHN)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(H)2	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(CHHN){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	117.5710	0.611	2	117.5710	0.373	2	117.5710	0.373	2	117.5710	0.373	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]CH)(OH)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3){1|O<2>,2|H<1>,3|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]CH)(OH)(H){1|H<1>,2|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(H)3	115.9300	0.000	1	115.9300	0.000	1	115.9300	0.000	1	115.9300	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(N[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]N[5,5]N[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]N[5,5]N[5,6])(H)3	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(N[5,6]C[5,6]C)(CH3){1|C<3>,1|O<1>,2|H<1>}	C[5,6](C[5,5,6]N[5,5]N[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{2|C<3>,2|C<4>}	C(C[5,5,6]C[5,6]N[5,5]N[5,6])(H)3	115.9200	0.000	1	115.9200	0.000	1	115.9200	0.000	1	115.9200	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	S[5,5]-3:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](S[5,5]C[5,5,6]O)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(CH3)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HH)(CCO)(H)	C(C[5,5,6]C[5,6]2S[5,5])(H)3	C[5,5,6](S[5,5]C[5,5,6]O)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(CH3){4|H<1>}	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>}	C(C[5,5,6]C[5,6]2S[5,5])(H)3	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-3:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)2(CH3)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(H)3	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)2(CH3){1|Si<4>,1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(H)2{1|Si<4>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(H)3	114.8990	0.000	3	114.8990	0.000	3	114.8990	0.000	3	114.8990	0.000	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:N[5,5,6]-3:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(N[5,5,6]C[3x5,6]S[5])(CCHH)(H)	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3){1|H<1>,1|S<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(N[5,5,6]C[3x5,6]S[5])(CCHH)(H){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	114.0340	0.000	1	114.0340	0.000	1	114.0340	0.000	1	114.0340	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Zn<4>,1|C<3>,1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	115.6340	0.841	4	115.6340	0.707	4	115.6340	0.707	4	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5a,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5a,6]C[5,5a,6]N[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5a,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5a,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5a,6]C[5,5a,6]N[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5a,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(C[5,5,6]C[5,5a,6]C[5,5]C[5,6])(H)3	115.4228	1.229	12	115.4228	1.510	12	115.4228	1.510	12	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<2>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.3170	0.000	1	115.7766	0.234	14	115.7766	0.234	14	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<2>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.8120	0.484	13	115.7766	0.234	14	115.7766	0.234	14	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	115.6174	0.259	5	115.5817	0.061	6	115.5817	0.061	6	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(H)3	115.4030	0.000	1	115.5817	0.061	6	115.5817	0.061	6	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|P<4>,2|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.3040	0.000	1	113.3040	0.000	1	113.3040	0.000	1	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]BrH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(H)3	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3){1|Br<1>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]BrH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(H)3	115.2865	0.408	2	115.2865	0.166	2	114.9983	0.944	7	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(H)3	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3){1|Br<1>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(H)3	113.6275	0.107	2	113.6275	0.011	2	114.9983	0.944	7	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)2(CH3)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(H)3	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)2(CH3){1|Si<4>,1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|Si<4>,1|C<3>,1|N<3>,2|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(H)3	115.7200	0.000	3	115.7200	0.000	3	114.9983	0.944	7	115.4606	0.826	44	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	114.1613	1.316	6	114.1613	1.732	6	114.1072	1.487	14	114.1072	1.487	14	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	112.6655	1.694	2	112.6655	2.868	2	114.1072	1.487	14	114.1072	1.487	14	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	114.4540	0.468	3	114.4540	0.219	3	114.1072	1.487	14	114.1072	1.487	14	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	114.6133	1.014	3	114.6133	1.029	3	114.1072	1.487	14	114.1072	1.487	14	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]H)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HW)(CH3)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)(H)	C(C[5,5,6]C[5,6]2N[5,5])(H)3	C[5,5,6](N[5,5]C[5,5,6]H)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HW)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)(H){1|W<7>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(H)3	116.2990	0.226	2	116.2990	0.051	2	116.2990	0.051	2	116.2990	0.051	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	114.2343	0.522	3	114.2343	0.272	3	114.7207	1.354	8	114.7207	1.354	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H)	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5,5]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	117.0280	0.000	1	117.0280	0.000	1	114.7207	1.354	8	114.7207	1.354	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H)	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OC)(H)2	114.0960	0.582	3	114.0960	0.339	3	114.7207	1.354	8	114.7207	1.354	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:2:1:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H)	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OH)(H)2	115.7470	0.000	1	115.7470	0.000	1	114.7207	1.354	8	114.7207	1.354	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:3:4:4:	4:1:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]O)(CH3)2	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(CH3){1|H<1>,1|O<1>,2|C<3>}	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]O)(CH3)2{1|C<4>,1|H<1>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	119.1010	0.000	1	119.1010	0.000	1	119.1010	0.000	1	119.1010	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(O[5,6]O[5,6])(CH3)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HO)(OSi)(H)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(O[5,6]O[5,6])(CH3){1|C<4>,1|H<1>,1|O<2>}	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HO)(OSi)(H){1|C<4>,1|O<2>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	119.2130	0.000	1	119.2130	0.000	1	119.2130	0.000	1	119.2130	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:C-2:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(O[5,6]O[5,6])(CCHH)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HO)(OC)(H)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CN)(H)2	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(O[5,6]O[5,6])(CCHH){1|C<4>,1|H<1>,1|O<2>}	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HO)(OC)(H){1|C<4>,1|O<2>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CN)(H)2	120.6050	0.000	1	120.6050	0.000	1	120.6050	0.000	1	120.6050	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH)	C[5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5,6]O[5,5]O[5,6]C)(OC)(H)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5,6]O[5,5]O[5,6]C)(OC)(H){1|H<1>,2|C<4>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	116.0790	0.000	1	116.0790	0.000	1	116.0790	0.000	1	116.0790	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH)	C[5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5,6]O[5,5]O[5,6]C)(OH)(H)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CHHO)(H)2	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5,6]O[5,5]O[5,6]C)(OH)(H){1|H<1>,2|C<4>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CHHO)(H)2	116.9380	0.000	1	116.9380	0.000	1	116.9380	0.000	1	116.9380	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO){1|C<4>,3|C<3>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	121.4280	0.000	1	121.4280	0.000	1	121.4160	0.000	2	121.4160	0.000	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:2:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<4>,1|O<1>,2|H<1>}	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO){1|C<3>,1|C<4>}	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(H)3	121.4040	0.000	1	121.4040	0.000	1	121.4160	0.000	2	121.4160	0.000	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5]Cl)(C[5,5,6]C[5,6]O[5,5]C)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CH3){1|Cl<1>,1|H<1>,2|C<4>}	C[5,6](C[5,5,6]C[3x5,6]C[5]Cl)(C[5,5,6]C[5,6]O[5,5]C)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	116.6575	0.203	2	116.6575	0.041	2	116.6575	0.041	2	117.0460	0.473	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(C[5,6]O[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(C[5,6]O[5,6]O)(CH3){1|C<3>,2|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	117.8230	0.000	1	117.8230	0.000	1	117.8230	0.000	1	117.0460	0.473	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[5,5,6](C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CN[5]HH)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(N[5]C[5]2)(H)2	C[5,5,6](C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CN[5]HH){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(N[5]C[5]2)(H)2	115.0135	0.356	2	115.0135	0.127	2	115.0135	0.127	2	115.0135	0.127	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(CCHH)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(OH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(CCHH){1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	116.7150	0.451	4	116.7150	0.204	4	116.7150	0.204	4	116.7150	0.204	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,5,6]CH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(CNO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,5,6]CH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	118.4765	0.349	2	118.4765	0.122	2	118.4765	0.122	2	118.2005	1.640	11	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(O[5,5]C[5,5,6])(C[5,6]O[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(O[5,5]C[5,5,6])(C[5,6]O[5,6]O)(CH3){2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	119.8090	0.000	1	119.8090	0.000	1	119.8090	0.000	1	118.2005	1.640	11	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,6]S[5,5]C)(COO)(H)	C(C[5,5,6]C[5,6]2S[5,5])(H)3	C[5,5,6](C[5,6]C[5,5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3){1|H<1>,3|C<3>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,6]S[5,5]C)(COO)(H){2|N<3>,2|O<1>,3|C<3>}	C(C[5,5,6]C[5,6]2S[5,5])(H)3	116.5280	0.000	1	116.5280	0.000	1	116.5280	0.000	1	118.2005	1.640	11	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(CCO)(H)	C(C[5,5,6]C[5,6]2S[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3){2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,1|N<3>,1|O<1>}	C(C[5,5,6]C[5,6]2S[5,5])(H)3	119.1080	1.585	3	119.1080	2.513	3	119.1080	2.513	3	118.2005	1.640	11	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HN)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,6]2S[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3){1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HN)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[5,5,6]C[5,6]2S[5,5])(H)3	117.3980	0.472	4	117.3980	0.223	4	117.3980	0.223	4	118.2005	1.640	11	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCHH)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(CCH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCHH){1|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(CCH)(H){1|H<1>,2|C<3>}	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	119.0680	0.416	2	119.0680	0.173	2	119.0680	0.173	2	119.0680	0.173	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:3:1:	4:4:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,6]C[5,5,6]CH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CCHH)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(COO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CH3)(H)2	C[5,5,6](C[5,6]C[5,5,6]CH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CCHH){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CH3)(H)2	117.3500	0.000	1	117.3500	0.000	1	117.3500	0.000	1	117.3500	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:2:3:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CC[6a]HH)(H)2	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH){1|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CC[6a]HH)(H)2	119.1890	0.000	1	119.1890	0.000	1	119.1890	0.000	1	119.1890	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:Si-4:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]SiH)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(SiC3)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(H)2	C[5,5,6](C[5,6]C[5,6]SiH)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCHH){1|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(SiC3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(H)2	117.4810	0.000	1	117.4810	0.000	1	117.4810	0.000	1	117.4810	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:3:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5]-3:N[6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6]H)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5]C[5]C)(N[6]C[6]C)(H)	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6]H)(CH3){2|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5]C[5]C)(N[6]C[6]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	111.1117	0.647	3	111.1117	0.418	3	111.1117	0.418	3	111.1117	0.418	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.8760	0.000	1	114.9638	0.155	4	115.4204	1.159	5	115.4450	0.931	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9930	0.477	3	114.9638	0.155	4	115.4204	1.159	5	115.4450	0.931	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C[6])(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C[6])(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.2470	0.000	1	117.2470	0.000	1	115.4204	1.159	5	115.4450	0.931	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(H)2{1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.5680	0.000	1	115.5680	0.000	1	115.5680	0.000	1	115.4450	0.931	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:1:1:	4:4:3:1:	C[5,5,6]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6]C[5,5,6,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6]C[5,5,6,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	116.8760	0.000	1	116.8760	0.000	1	116.8760	0.000	1	116.8760	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	115.4625	0.001	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:N[5,6]-3:C[5,5]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(N[5,6]O[5]O[6])(C[5,5]C[5]2H)(CH3)	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(N[5,6]O[5]O[6])(C[5,5]C[5]2H)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,3|O<2>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]N[5,6])(H)3	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	115.4625	0.001	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:3:4:4:	4:4:4:3:	4:4:1:1:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(COO)	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(CN[5]HH)(H)2	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(CCHH){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|N<3>,1|N<4>,4|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(CN[5]HH)(H)2	114.0730	0.000	2	114.0730	0.000	2	114.0730	0.000	2	114.0730	0.000	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]O[5,6]HH)2(O[5,5]P[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(O[5,6]P[5,5,6])(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]O[5,6]HH)2(O[5,5]P[5,5,6])(CH3){1|Ru<6>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(O[5,6]P[5,5,6])(H)2{1|Ru<6>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	114.9615	1.351	2	115.2608	0.739	4	115.2608	0.739	4	115.2608	0.739	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]O[5,6]HH)2(O[5,5]P[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(O[5,6]P[5,5,6])(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]O[5,6]HH)2(O[5,5]P[5,5,6])(CH3){1|Ru<9>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(O[5,6]P[5,5,6])(H)2{1|Ru<9>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	115.5600	0.184	2	115.2608	0.739	4	115.2608	0.739	4	115.2608	0.739	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HN)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HN)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2{1|C<4>,1|N<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	120.4280	0.000	1	120.4280	0.000	1	117.4188	2.631	6	117.4188	2.631	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	115.8400	0.000	1	116.7952	0.759	4	117.4188	2.631	6	117.4188	2.631	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	117.1137	0.729	3	116.7952	0.759	4	117.4188	2.631	6	117.4188	2.631	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OS)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]HH)(O[5,6]C[5,6])(CHHO){1|C<4>,1|H<1>,1|N<3>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OS)(H)2	116.9040	0.000	1	116.9040	0.000	1	117.4188	2.631	6	117.4188	2.631	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:O[5,6]-2:C-4:	C[5,5,6]-4:O[5,6]-2:N[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]O[5,6]N[6a]H)(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CH3)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(N[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,6]O[5,6]N[6a]H)(C[5,5]C[5,5,6]HO)(O[5,6]C[5,6])(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(N[6a]C[6a]2)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:2:4:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:O[5,6]-2:C-4:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CH)(O[5,6]C[5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(CH3)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	117.2510	0.000	1	117.2510	0.000	1	117.2510	0.000	1	117.2510	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:3:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]N[5,6]HH)(O[5,6]C[5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(N[5,6]C[5,5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]N[5,6]HH)(O[5,6]C[5,6])(CHHO){1|C<3>,1|N<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(N[5,6]C[5,5,6]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OH)(H)2	114.1610	0.000	1	114.1610	0.000	1	114.1610	0.000	1	114.1610	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:N[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[3,5,6]ReH)(C[5,6]C[5,6]CH)(N[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H)	C(C[5,5,6]C[5,6]2N[5,5])(H)3	C[5,5,6](C[5,6]C[3,5,6]ReH)(C[5,6]C[5,6]CH)(N[5,5]C[5,5,6])(CH3){2|C<3>,2|H<2>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H){1|Re<7>,1|C<3>,1|C<5>,1|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(H)3	115.3060	0.000	1	115.3060	0.000	1	115.3060	0.000	1	115.3060	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3){1|C<4>,1|S<1>,5|H<1>}	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(H)2{3|H<1>,4|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	111.3518	0.209	5	111.3518	0.044	5	111.3518	0.044	5	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,3x6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2{1|C<3>,3|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	115.4830	0.330	2	116.3873	0.522	7	116.3873	0.522	7	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,3x6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2{2|C<3>,2|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	117.1240	0.000	1	116.3873	0.522	7	116.3873	0.522	7	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,3x6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){2|C<4>,5|H<1>}	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2{1|O<2>,4|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	116.4375	0.600	2	116.3873	0.522	7	116.3873	0.522	7	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,3x6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(O[5,6]C[5,6,6])(CH3){2|C<4>,5|H<1>}	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]O[5,6]C)(H)2{4|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	116.8730	0.071	2	116.3873	0.522	7	116.3873	0.522	7	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,6,6])(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	117.8710	0.000	1	117.4180	0.410	2	117.4180	0.410	2	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,6,6]HH)(O[5,6]C[5,6,6])(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(H)3	116.9650	0.000	1	117.4180	0.410	2	117.4180	0.410	2	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CH3)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(H)3	116.8160	0.000	1	116.8160	0.000	1	116.8160	0.000	1	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	116.1257	0.229	4	116.1257	0.053	4	115.5563	0.423	9	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	115.4355	0.697	2	115.4355	0.485	2	115.5563	0.423	9	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	114.8777	0.125	3	114.8777	0.016	3	115.5563	0.423	9	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,6,6]C[5,5,6]C[6]O[6])(C[5,5,6]C[5,6]O[5,5]C)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,6,6]C[5,5,6]C[6]O[6])(C[5,5,6]C[5,6]O[5,5]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	115.9085	0.175	4	115.9085	0.031	4	115.9085	0.031	4	115.2415	3.950	28	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(H)2	116.1120	0.358	2	116.1120	0.128	2	116.0052	2.977	4	116.0052	2.977	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CHHO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OH)(H)2	115.8985	2.959	2	115.8985	8.757	2	116.0052	2.977	4	116.0052	2.977	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CCCH)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(CH3)2(H)	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(CH3)2(H)	118.3450	0.000	1	118.3450	0.000	1	118.3450	0.000	1	118.3450	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	118.7005	1.155	2	118.3906	0.575	5	118.3906	0.575	5	118.3906	0.575	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	118.1840	0.569	3	118.3906	0.575	5	118.3906	0.575	5	118.3906	0.575	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6,6]C[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5]C)(C[6]C[6,6]HO)(O[5]C[5])(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5])(H)3	C[5,5,6](C[5,5,6]C[5,6,6]C[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5]C)(C[6]C[6,6]HO)(O[5]C[5])(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]O[5])(H)3	113.8320	0.495	2	113.8320	0.245	2	113.8320	0.245	2	114.9738	3.426	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CO)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(OH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]CO)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3){1|S<2>,2|F<1>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HS)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	112.4280	0.000	1	112.4280	0.000	1	115.5447	4.324	4	114.9738	3.426	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(OH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(OH)(H){2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	116.5837	0.099	3	116.5837	0.010	3	115.5447	4.324	4	114.9738	3.426	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]O[5]H)(O[5,6]C[5,5,6])(CHHO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OSi)(H)2	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]O[5]H)(O[5,6]C[5,5,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OSi)(H)2	112.8230	0.000	1	112.8230	0.000	1	112.8230	0.000	1	112.8230	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5,6]-4:P[5,5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3)	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3){1|C<4>,1|S<1>,2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(C[6a]C[6a]2)(H){2|C<3>,4|C<4>,5|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]O[5])(H)3	111.1185	2.666	2	111.1185	7.110	2	111.1185	7.110	2	113.2170	8.261	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H){2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	115.3155	0.243	2	115.3155	0.059	2	115.3155	0.059	2	113.2170	8.261	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]CO)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(COO)(OC)	C(C[5,5,6]C[5,6]2O[5,5])(H)3	C[5,5,6](C[5,6]C[5,6]CO)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(CH3){1|S<2>,2|F<1>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(COO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(H)3	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H){2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	116.1710	0.919	2	116.1710	0.845	2	116.2838	0.246	5	116.2838	0.246	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H){2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	116.3590	0.220	3	116.3590	0.049	3	116.2838	0.246	5	116.2838	0.246	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:3:2:4:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[6]C[6]H)(O[5]C[5])(CH3)	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]O)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[6]C[6]H)(O[5]C[5])(CH3){1|O<1>,3|C<4>,3|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	111.6450	0.000	1	111.6450	0.000	1	111.6450	0.000	1	111.6450	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6a]-3:C-4:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5,6a]C[5,6a]C[6a])(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(H)	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5,6a]C[5,6a]C[6a])(CH3){1|C<4>,1|H<1>,6|C<3>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,3|C<4>,6|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(H)3	110.8390	1.277	2	110.8390	1.631	2	110.8390	1.631	2	110.8390	1.631	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]HH)(C[5,6]C[5,3x6]O)(CH3)	C[5,6](C[5,5,6,6]C[3x5,6]C[5,3x6]C[6a])(C[5,5,6]C[3x5,6]C[5,6]C)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[5,6]C[5,5,6,6]HH)(C[5,6]C[5,3x6]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6,6]C[3x5,6]C[5,3x6]C[6a])(C[5,5,6]C[3x5,6]C[5,6]C)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	114.7705	0.309	4	114.7705	0.095	4	114.7705	0.095	4	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:F-1:F-1:F-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CF3)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(F)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CF3){1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(H)2{1|Br<1>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(F)3	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(H)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.9970	0.000	1	113.9970	0.000	1	113.9970	0.000	1	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<2>,1|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.6790	0.000	1	114.6790	0.000	1	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,2|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(H)2{1|C<3>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.7410	1.138	8	112.7410	1.296	8	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.8230	0.000	1	114.9834	0.636	21	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|P<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.0280	0.000	1	114.9834	0.636	21	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|P<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<3>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.1870	0.000	1	114.9834	0.636	21	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9923	0.723	15	114.9834	0.636	21	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|N<3>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9097	1.423	3	114.9834	0.636	21	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|Br<1>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.3540	1.160	2	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.8570	0.882	3	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.8709	1.112	10	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.3635	0.182	2	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|N<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.7917	0.566	3	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9348	2.210	4	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|P<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.4615	2.345	2	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.6940	0.453	3	115.0632	1.354	29	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3){4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.4730	0.000	1	115.4730	0.000	1	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(CH3){1|S<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|S<2>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.0840	6.454	2	112.0840	41.660	2	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.6905	0.862	81	115.6928	0.727	83	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.1230	0.000	1	115.6928	0.727	83	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.4440	0.000	1	115.6928	0.727	83	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.3000	0.000	1	116.3000	0.000	1	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.4060	0.000	1	115.4060	0.000	1	115.2513	1.724	147	115.2189	1.694	153	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CCHH)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CCHH){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:3:3:2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C[6a]-3:C[6a]-3:O-2:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	116.5590	0.000	1	116.5590	0.000	1	116.5590	0.000	1	116.5590	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	117.6549	1.342	7	117.6549	1.802	7	118.1375	4.011	90	118.1375	4.011	90	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	118.5950	0.000	2	118.5950	0.000	2	118.1375	4.011	90	118.1375	4.011	90	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	119.7650	0.000	1	119.7650	0.000	1	118.1375	4.011	90	118.1375	4.011	90	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	119.2680	0.904	3	119.2680	0.818	3	118.1375	4.011	90	118.1375	4.011	90	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	118.1043	2.102	77	118.1043	4.420	77	118.1375	4.011	90	118.1375	4.011	90	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(H)2{1|O<1>,2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	113.5760	0.000	1	113.5760	0.000	1	113.4855	0.142	4	113.4855	0.142	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C[5,6](C[5,5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(H)2{1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	113.4553	0.456	3	113.4553	0.208	3	113.4855	0.142	4	113.4855	0.142	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:4:2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO)	C[5,6](C[5,5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(H)2{1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	114.5870	0.000	1	114.5870	0.000	1	114.5870	0.000	1	114.5870	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.2450	0.767	4	115.2450	0.588	4	115.2450	0.588	4	115.2450	0.588	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NOO)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NOO)(H){1|C<3>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3409	1.530	8	114.3409	2.342	8	114.3409	2.342	8	114.7305	2.541	10	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5,5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)2(C[5,5]C[5,5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)2(C[5,5]C[5,5,6]O)(CH3){1|C<4>,3|H<1>,5|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,3|H<1>,5|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.7340	0.000	1	116.7340	0.000	1	116.2890	0.396	2	114.7305	2.541	10	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5,5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)2(C[5,5]C[5,5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)2(C[5,5]C[5,5,6]O)(CH3){1|C<4>,3|H<1>,5|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.8440	0.000	1	115.8440	0.000	1	116.2890	0.396	2	114.7305	2.541	10	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.6725	0.561	2	117.6725	0.314	2	115.5892	4.965	5	115.4733	4.052	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.9590	0.000	1	115.9590	0.000	1	115.5892	4.965	5	115.4733	4.052	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.8530	0.000	1	113.3210	0.438	2	115.5892	4.965	5	115.4733	4.052	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<4>,1|S<1>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.7890	0.000	1	113.3210	0.438	2	115.5892	4.965	5	115.4733	4.052	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H){1|N<2>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.8940	0.000	1	114.8940	0.000	1	114.8940	0.000	1	115.4733	4.052	6	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CCHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CCHH){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|H<1>,1|N<2>,3|C<4>,3|O<2>}	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	112.4580	0.238	2	112.4580	0.056	2	112.4580	0.056	2	112.4580	0.056	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5,5]C)(O[5,6]C[5,5,6])(H)2	C(C[5,5,6]C[3x5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5,5]C)(O[5,6]C[5,5,6])(H)2{1|H<1>,2|O<2>,3|C<4>}	C(C[5,5,6]C[3x5,6]C[5,5]C[5,6])(H)3	114.3530	0.000	1	114.3530	0.000	1	114.3530	0.000	1	114.4565	0.021	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:O[5,6]-2:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(O[5,6]C[5,5,6,6])(H)2	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]HH)(CH3){1|C<3>,1|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(O[5,6]C[5,5,6,6])(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	114.5600	0.000	1	114.5600	0.000	1	114.5600	0.000	1	114.4565	0.021	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6]-3:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[6]C[5,6]C)(C[5]C[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[6]C[5,6]C)(C[5]C[5]O)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	109.9250	0.000	1	109.9250	0.000	1	109.9250	0.000	1	110.4730	0.201	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5,5]-4:C-4:	C[5,5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,5]O[5]2H)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5]O[5]O)(C[6]C[6]H)(H)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,5]O[5]2H)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5]O[5]O)(C[6]C[6]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	110.8365	0.070	2	110.8365	0.005	2	110.8365	0.005	2	110.4730	0.201	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]HH)(CH3){2|H<1>,5|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(H){2|C<4>,4|C<3>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	110.2940	0.000	1	110.2940	0.000	1	110.2940	0.000	1	110.4730	0.201	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,6]2O[5,5])(C[5,6]C[5,5,6]HH)(C[5]N[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,6]2O[5,5])(C[5,6]C[5,5,6]HH)(C[5]N[5,6]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,6]O[5,5]H)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	113.6830	0.000	1	113.6830	0.000	1	113.6830	0.000	1	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[4,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[4,5,6]C[5,6]C[4]O[4])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[4,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[4,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[4,5,6]C[5,6]C[4]O[4])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<5>,6|H<1>}	C[5,6](C[5,5,6]C[4,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6]C[4,5,6]C[5,5]C[5,6])(H)3	114.1130	0.000	1	114.1130	0.000	1	114.1130	0.000	1	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,6|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.3170	0.000	1	114.3170	0.000	1	114.2703	0.759	14	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Se<2>,1|N<3>,6|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	113.7080	0.000	1	113.7080	0.000	1	114.2703	0.759	14	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.6420	0.857	8	114.6420	0.735	8	114.2703	0.759	14	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|O<1>,3|C<4>,6|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|S<4>,4|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	113.0420	0.000	1	113.0420	0.000	1	114.2703	0.759	14	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,2|O<2>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.3190	0.151	2	114.3190	0.023	2	114.2703	0.759	14	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6a]2C[5,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,6a]2C[5,6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	112.9430	0.000	1	112.9430	0.000	1	114.2703	0.759	14	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,3x6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(CH3)	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]C[5,6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,3x6]C[3x6]C[5,6]C[6])(C[5,5,6]C[5,5,6]C[5,6]C)(H)2{1|C<3>,3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	114.6970	0.000	1	114.6970	0.000	1	114.6970	0.000	1	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]HH)(CH3){1|C<3>,1|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2{1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	116.2240	0.000	1	116.2240	0.000	1	114.4720	6.139	2	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6,6]C[3x6]C[5,6]H)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[5,3x6]HH)(C[5,6]C[5,6,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6,6]C[3x6]C[5,6]H)(H)2{3|C<4>,6|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]2)(H)3	112.7200	0.000	1	112.7200	0.000	1	114.4720	6.139	2	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:Cl-1:Cl-1:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(Cl)2	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H){2|Cl<1>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(Cl)2{1|Cl<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	119.1600	0.000	1	119.1600	0.000	1	119.1600	0.000	1	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:Cl-1:H-1:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]Cl2)(Cl)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H){2|Cl<1>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]Cl2)(Cl)(H){2|Cl<1>,1|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	110.9820	0.000	1	110.9820	0.000	1	114.1863	7.702	3	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:Cl-1:H-1:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]ClH)(Cl)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H){3|Cl<1>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]ClH)(Cl)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	115.7885	0.037	2	115.7885	0.001	2	114.1863	7.702	3	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:Cl-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)2(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(Cl)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)2(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(Cl)(H){1|Cl<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.0280	0.738	2	114.0280	0.545	2	114.0280	0.545	2	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]Cl2)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H){3|Cl<1>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]Cl2)(H)2{1|Cl<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	111.0510	0.373	2	111.0510	0.139	2	111.0510	0.139	2	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[3x5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[3x5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.7818	1.080	4	112.7818	1.166	4	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.2837	0.380	3	114.2837	0.144	3	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.3200	0.000	1	114.1794	0.747	27	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.0232	0.752	14	114.1794	0.747	27	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.4827	0.994	11	114.1794	0.747	27	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.8900	0.000	1	114.1794	0.747	27	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|N<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.5655	2.046	2	114.3248	0.875	10	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|N<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.4437	0.742	4	114.3248	0.875	10	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|N<4>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.0855	0.739	4	114.3248	0.875	10	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<3>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3760	0.000	1	114.3309	0.818	21	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.6443	0.993	3	114.3309	0.818	21	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|N<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.7470	0.386	3	114.3309	0.818	21	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|S<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.4513	1.320	3	114.3309	0.818	21	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|Se<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.9200	0.000	1	114.3309	0.818	21	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.4124	0.966	10	114.3309	0.818	21	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SnH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SnH)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|Sn<4>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.2413	1.127	3	114.2413	1.270	3	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,2|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.8805	0.021	2	113.8805	0.000	2	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9480	0.000	1	114.9480	0.000	1	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|O<2>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.7940	0.649	7	114.8521	0.388	8	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.2590	0.000	1	114.8521	0.388	8	114.2439	0.837	79	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.3665	0.575	2	114.3665	0.330	2	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.0450	0.000	1	114.9433	0.681	26	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.1933	0.626	20	114.9433	0.681	26	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	112.4620	0.000	1	114.9433	0.681	26	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.4100	0.625	2	114.9433	0.681	26	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	114.1665	0.064	2	114.9433	0.681	26	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,6]N[6]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[5,6]N[6]2)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,2|N<3>,3|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	115.0765	1.354	2	115.0765	1.834	2	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]O[6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]O[6])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(H)3	112.6920	0.000	1	112.6920	0.000	1	114.8421	0.821	31	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Co<9>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.8195	0.675	2	113.8195	0.456	2	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|N<2>,1|N<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.0215	0.875	2	114.0215	0.765	2	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<2>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.9640	0.000	1	114.9640	0.000	1	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3770	0.000	1	114.3770	0.000	1	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.7790	0.000	1	112.7790	0.000	1	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.8592	2.029	22	111.8592	4.118	22	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.7910	0.000	1	115.7910	0.000	1	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|N<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3995	0.330	2	114.3995	0.109	2	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|N<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.7030	0.144	2	114.7030	0.021	2	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.7370	0.000	1	114.4585	0.155	2	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){3|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.1800	0.000	1	114.4585	0.155	2	112.8227	4.185	36	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,5,6]C[5,5]C[5,6]C)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]HH)(CH3){2|H<1>,5|C<3>}	C[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,5,6]C[5,5]C[5,6]C)(H)2{4|H<1>,6|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.6130	0.000	1	113.6130	0.000	1	113.6130	0.000	1	114.0443	2.261	174	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:N-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	114.7670	0.000	1	114.7670	0.000	1	114.7670	0.000	1	114.1800	1.554	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	114.2160	1.970	2	114.2160	3.881	2	114.2160	3.881	2	114.1800	1.554	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(OSi)(H)2	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(CHHO){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(OSi)(H)2	113.5210	0.000	1	113.5210	0.000	1	113.5210	0.000	1	114.1800	1.554	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	115.6040	0.501	2	115.6040	0.251	2	113.7793	10.114	3	114.7099	3.593	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	110.1300	0.000	1	110.1300	0.000	1	113.7793	10.114	3	114.7099	3.593	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	114.6060	0.000	1	114.6060	0.000	1	115.2827	0.383	3	114.7099	3.593	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<1>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	115.6210	0.281	2	115.6210	0.079	2	115.2827	0.383	3	114.7099	3.593	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:O-1:	C[5,5,6]-4:S-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)(O)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)(O){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6a]O)(H)2	115.2465	0.035	2	115.2465	0.001	2	115.2465	0.001	2	114.7099	3.593	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	116.0907	0.814	3	116.0907	0.662	3	116.0426	0.380	5	116.0426	0.380	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	116.2680	0.000	1	116.2680	0.000	1	116.0426	0.380	5	116.0426	0.380	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|S<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	115.6730	0.000	1	115.6730	0.000	1	116.0426	0.380	5	116.0426	0.380	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:2:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-4:O-2:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	115.2850	0.327	2	115.2850	0.107	2	115.2850	0.107	2	115.2850	0.107	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3,5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3,5,5]C[3,5]C[5]O[3])(C[5,6]C[5,6]C[5]O)(C[5,6]C[5,6]O[5]H)(CH3)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]C)(C[5,6]C[5,6]O[5]H)(O[5]C[5])(H)	C(C[5,5,6]C[3,5,5]C[5,6]2)(H)3	C[5,5,6](C[3,5,5]C[3,5]C[5]O[3])(C[5,6]C[5,6]C[5]O)(C[5,6]C[5,6]O[5]H)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,6](C[5,5,6]C[3,5,5]C[5,6]C)(C[5,6]C[5,6]O[5]H)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C(C[5,5,6]C[3,5,5]C[5,6]2)(H)3	111.0745	0.156	2	111.0745	0.024	2	111.0745	0.024	2	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5]2)(C[5,5,6]C[5,5]C[5,6]C)(OC[6])(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5]2)(C[5,5,6]C[5,5]C[5,6]C)(OC[6])(H){1|C<3>,3|H<1>,4|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.5860	0.000	1	113.8743	0.833	3	113.8743	0.833	3	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5]2)(C[5,5,6]C[5,5]C[5,6]C)(OC[6])(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5]2)(C[5,5,6]C[5,5]C[5,6]C)(OC[6])(H){3|H<1>,5|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.5185	0.952	2	113.8743	0.833	3	113.8743	0.833	3	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.2255	0.025	2	113.2255	0.001	2	113.2255	0.001	2	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.8747	0.688	3	113.8747	0.473	3	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CO)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<3>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CO)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3000	0.000	1	114.3000	0.000	1	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.8165	0.852	4	112.8165	0.725	4	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6a])(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6a])(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.5340	0.673	6	113.5340	0.453	6	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|N<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.6780	0.000	1	114.6780	0.000	1	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|N<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.4305	0.033	2	113.4305	0.001	2	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HS)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|S<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HS)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.6847	0.550	3	113.6847	0.302	3	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]SeH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|Se<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]SeH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.4530	0.000	1	112.4530	0.000	1	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OC[5])(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OC[5])(H){1|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.2650	0.000	1	114.2650	0.000	1	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OP)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OP)(H){1|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.4295	1.351	6	114.4295	1.824	6	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OC)(H){2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3080	0.000	1	114.3080	0.000	1	113.7445	0.905	29	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]C)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6,6]C[5,5,6,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]C)(OC)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.5230	0.858	2	111.5230	0.737	2	111.6762	0.458	5	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,5]C[5,6]C)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,5]C[5,6]C)(OC)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.1260	0.000	1	111.1260	0.000	1	111.6762	0.458	5	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[5,5]C[5,6]C)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|C<3>,2|C<4>,2|O<2>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[5,5]C[5,6]C)(OC)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.1045	0.616	2	112.1045	0.379	2	111.6762	0.458	5	113.3462	1.465	41	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5]C[5,6]C)(OH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	114.4590	0.000	1	114.4590	0.000	1	114.3620	0.019	2	114.4507	0.033	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:O-2:H-1:	C[5,5,6]-4:O-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO)	C[5,6](C[5,5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CHHO){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5]2)(C[5,5,6]C[5,5]C[5,6]C)(OH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(OSi)(H)2	114.2650	0.000	1	114.2650	0.000	1	114.3620	0.019	2	114.4507	0.033	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:N-2:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	114.6280	0.000	1	114.6280	0.000	1	114.6280	0.000	1	114.4507	0.033	3	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	117.3990	0.621	2	117.3990	0.385	2	117.0777	0.502	3	116.8325	0.575	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	116.4350	0.000	1	116.4350	0.000	1	117.0777	0.502	3	116.8325	0.575	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:S-3:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SC[6]O)(H)2	116.0970	0.000	1	116.0970	0.000	1	116.0970	0.000	1	116.8325	0.575	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	115.8260	0.365	2	115.8260	0.133	2	115.7608	0.142	4	115.9348	0.258	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	116.0660	0.000	1	116.0660	0.000	1	115.7608	0.142	4	115.9348	0.258	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	115.3250	0.000	1	115.3250	0.000	1	115.7608	0.142	4	115.9348	0.258	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:S-2:H-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(SC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(SC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	116.6310	0.000	1	116.6310	0.000	1	116.6310	0.000	1	115.9348	0.258	5	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:2:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,5,6]-4:C-4:O-2:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	113.6475	0.835	2	113.6475	0.697	2	113.6475	0.697	2	113.6475	0.697	2	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-2:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)(OH){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.9312	0.336	14	113.9312	0.113	14	113.9312	0.113	14	113.9312	0.113	14	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6])(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6])(CH3){2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.8450	0.000	1	114.8450	0.000	1	114.8450	0.000	1	114.8450	0.000	1	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[6]C[6]CH)(C[5]C[5]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[6]C[6]CH)(C[5]C[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	109.6855	0.482	2	109.6855	0.232	2	109.6855	0.232	2	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.2760	0.000	1	113.2760	0.000	1	113.8088	0.976	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.9863	1.129	3	113.9863	1.276	3	113.8088	0.976	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.4150	0.000	1	116.4150	0.000	1	115.2450	1.233	3	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.6600	0.642	2	114.6600	0.412	2	115.2450	1.233	3	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.5455	0.561	2	113.5455	0.314	2	113.5455	0.314	2	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[5]C[5]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[5]C[5]2)(H){1|N<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.7990	0.000	1	112.7990	0.000	1	112.7990	0.000	1	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[5a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(N[5a]C[5a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(N[5a]C[5a]2)(H){2|N<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.6165	0.158	2	113.6165	0.025	2	113.6165	0.025	2	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(N[6]C[6]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(N[6]C[6]2)(H){1|Pd<4>,1|N<3>,4|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.3535	0.062	2	113.3535	0.004	2	113.4103	0.512	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.5950	0.000	1	113.4670	1.521	2	113.4103	0.512	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){3|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H){1|C<3>,2|C<4>,9|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.3390	0.000	1	113.4670	1.521	2	113.4103	0.512	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:P[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(P[5,6]O[5]O[6]Cr)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(P[5,6]O[5]O[6]Cr)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	110.5870	0.000	1	110.5870	0.000	1	111.1052	1.066	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:P[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(P[5,6]O[5]O[6]Mo)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(P[5,6]O[5]O[6]Mo)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.4980	1.597	2	111.4980	2.549	2	111.1052	1.066	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:P[5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(P[5,6]O[5]O[6]W)(C[6a]C[6a]2)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|H<1>,1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(P[5,6]O[5]O[6]W)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	110.8380	0.000	1	110.8380	0.000	1	111.1052	1.066	4	112.9785	3.182	22	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCI)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCI)(OH){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.8240	0.000	1	114.8240	0.000	1	115.6347	0.716	11	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OH){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.7810	0.757	2	115.7810	0.572	2	115.6347	0.716	11	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OSi)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CCO)(OSi){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.3175	0.661	2	115.3175	0.437	2	115.6347	0.716	11	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[5,6]O)(OH){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.8268	1.003	6	115.8268	1.006	6	115.6347	0.716	11	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5a]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5a]N[5a]2)(OC)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|N<2>,1|N<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5a]N[5a]2)(OC){2|N<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.3040	0.751	2	113.3040	0.564	2	113.3040	0.564	2	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(OC[6])	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(OC[6]){2|C<3>,3|C<4>,5|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.5360	0.000	1	115.5360	0.000	1	118.0317	1.542	23	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.0005	0.260	2	116.7428	0.161	4	118.0317	1.542	23	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH){1|C<4>,3|C<3>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.4850	0.389	2	116.7428	0.161	4	118.0317	1.542	23	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OP)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OP){1|C<4>,3|C<3>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.4568	1.009	18	118.4568	1.019	18	118.0317	1.542	23	117.0366	3.255	36	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<4>,3|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.6880	0.000	1	112.2495	1.537	4	112.2495	1.537	4	112.2495	1.537	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|H<1>,1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<4>,3|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	111.6520	0.000	1	112.2495	1.537	4	112.2495	1.537	4	112.2495	1.537	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<4>,3|C<3>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	112.8290	1.807	2	112.2495	1.537	4	112.2495	1.537	4	112.2495	1.537	4	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H)	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	117.8930	0.000	1	117.8930	0.000	1	117.8930	0.000	1	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[6]-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[6,6]O[5])(C[5,5,6]C[3x5,6]C[5,6]C)(C[6]C[6]HH)(H)	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[3x5,6]C[6,6]O[5])(C[5,5,6]C[3x5,6]C[5,6]C)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,4|H<1>,5|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6]2)(H)3	110.6380	0.000	1	110.6380	0.000	1	110.6380	0.000	1	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	115.8540	0.000	1	115.8540	0.000	1	115.8540	0.000	1	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HO)(CH3)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HO)(CH3)(H){2|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	113.8430	0.000	1	113.8430	0.000	1	113.8430	0.000	1	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCHH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.2695	0.732	2	116.2695	0.536	2	116.2425	0.184	4	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NRuCH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NRuCH)(H){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.2155	0.122	2	116.2155	0.015	2	116.2425	0.184	4	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|C<3>,2|C<4>,2|O<2>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	117.2630	0.470	2	117.0485	0.145	4	117.4206	0.801	5	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.8340	0.178	2	117.0485	0.145	4	117.4206	0.801	5	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	118.9090	0.000	1	118.9090	0.000	1	117.4206	0.801	5	116.1770	4.224	13	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3,5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3,5,5]C[3,5]C[5]O[3])(C[5,6]C[5,6]C[5]O)(C[5,6]C[5,6]O[5]H)(CH3)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]C)(C[5,6]C[5,6]C[5]H)(C[5]C[3,5]HH)(OH)	C(C[5,5,6]C[3,5,5]C[5,6]2)(H)3	C[5,5,6](C[3,5,5]C[3,5]C[5]O[3])(C[5,6]C[5,6]C[5]O)(C[5,6]C[5,6]O[5]H)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,6](C[5,5,6]C[3,5,5]C[5,6]C)(C[5,6]C[5,6]C[5]H)(C[5]C[3,5]HH)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>,3|O<2>}	C(C[5,5,6]C[3,5,5]C[5,6]2)(H)3	112.8355	0.491	2	112.8355	0.242	2	112.8355	0.242	2	115.0509	2.066	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OC)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OC){3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.2320	0.000	1	116.2320	0.000	1	115.6223	0.393	3	115.0509	2.066	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OH){1|O<2>,2|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.3175	0.479	2	115.3175	0.229	2	115.6223	0.393	3	115.0509	2.066	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[4]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[4]C[4]2Co)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Co<9>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[4]C[4]2Co)(OH){4|H<1>,5|C<4>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	115.7865	0.091	2	115.7865	0.008	2	115.7865	0.008	2	115.0509	2.066	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]2H)(OH)	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]2H)(OH){1|O<2>,5|C<4>,6|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	116.2960	0.000	1	116.2960	0.000	1	116.2960	0.000	1	115.0509	2.066	8	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(CH3)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3){1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(CH3)2{1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(H)3	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	114.4167	0.613	9	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	114.0300	0.686	4	114.0300	0.470	4	114.0300	0.470	4	114.4167	0.613	9	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,5,6]C[3x5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(CH3)2	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[3x5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(H)3	114.7915	0.881	4	114.7915	0.776	4	114.7915	0.776	4	114.4167	0.613	9	115.2703	4.710	831	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]O[5,5]O[5,6]C[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	C[5,5,6](C[3x5,6]O[5,5]O[5,6]C[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3){1|C<4>,5|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:O[5]-2:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,5,6]C)(O[5]C[5,5,6])(H)2	C(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,5,6]C[3x5,6]C[5]H)(C[5]O[5]HH)(CH3){2|H<1>,2|O<2>,4|C<4>}	C[5](C[5,5,6]C[3x5,6]C[5,5,6]C)(O[5]C[5,5,6])(H)2{1|H<1>,1|O<2>,5|C<4>}	C(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(H)3	108.8810	0.206	2	108.8810	0.043	2	108.8810	0.043	2	109.1654	0.364	5	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:O[5]-2:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3)	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,5|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	109.3550	0.756	3	109.3550	0.571	3	109.3550	0.571	3	109.1654	0.364	5	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,6]2O[5,5])(C[5,6]C[5,5,6]HH)(C[5]N[5,6]HH)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(N[5,6]C[5,6]C[6])(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,6]2O[5,5])(C[5,6]C[5,5,6]HH)(C[5]N[5,6]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(N[5,6]C[5,6]C[6])(H)2{1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(H)3	109.3420	0.000	1	109.3420	0.000	1	109.3420	0.000	1	110.0755	1.076	2	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-3:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5,6]2C)(C[5]O[5]O)(H)2	C(C[5,5,6]C[5,5,6]2C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5](C[5,5,6]C[5,5,6]2C)(C[5]O[5]O)(H)2{1|H<1>,4|C<4>}	C(C[5,5,6]C[5,5,6]2C[5])(H)3	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	110.0755	1.076	2	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,5,6]HH)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	113.4890	0.000	1	113.4890	0.000	1	113.6517	0.037	3	113.6517	0.037	3	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6]HH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(H)3	113.7330	0.184	2	113.7330	0.034	2	113.6517	0.037	3	113.6517	0.037	3	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:O-2:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HH)(OH)(H)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HH)(OH)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	112.5875	0.873	2	112.5875	0.763	2	112.5875	0.763	2	112.5875	0.763	2	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H){3|C<4>,4|O<2>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	113.2030	0.000	1	113.2030	0.000	1	113.2030	0.000	1	113.2030	0.000	1	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){1|H<1>,3|C<4>,3|O<2>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	116.4450	0.000	1	116.4450	0.000	1	115.9475	0.495	2	115.9475	0.495	2	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){3|C<4>,4|O<2>}	C(C[5,5,6]C[3x5,6]C[5,6,6]C[5])(H)3	115.4500	0.000	1	115.4500	0.000	1	115.9475	0.495	2	115.9475	0.495	2	111.8268	6.163	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6,6]	C	4:2:2:4:	4:4:4:3:	4:1:1:1:	C[3x5,6,6]-4:O[5]-2:O[5]-2:C-4:	C[3x5,6,6]-4:C[5,3x6]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CH3)	C[3x5,6,6](C[3x5,6,6]C[5,3x6]C[5,5]C[5])(C[5,3x6]C[5,6,6]C[6,6]O)(C[5,5]O[5]2C)(C[5]C[5]O)	C(C[5,5]C[3x5,6,6]O[5]2)(H)3	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CH3){1|O<1>,2|O<2>,3|C<3>,4|C<4>}	C[3x5,6,6](C[3x5,6,6]C[5,3x6]C[5,5]C[5])(C[5,3x6]C[5,6,6]C[6,6]O)(C[5,5]O[5]2C)(C[5]C[5]O){1|C<3>,1|H<1>,2|O<2>,5|C<4>}	C(C[5,5]C[3x5,6,6]O[5]2)(H)3	119.8050	0.000	1	119.8050	0.000	1	119.8050	0.000	1	119.8050	0.000	1	119.9832	0.049	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6,6]	C	4:2:2:4:	4:4:4:3:	4:4:4:1:	C[3x5,6,6]-4:O[5]-2:O[5]-2:C-4:	C[3x5,6,6]-4:C[5,3x6]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CCCH)	C[3x5,6,6](C[3x5,6,6]C[5,3x6]C[5,5]C[5])(C[5,3x6]C[5,6,6]C[6,6]H)(C[5,5]O[5]2C)(C[5]C[5]O)	C(C[5,5]C[3x5,6,6]O[5]2)(CCHH)(CH3)(H)	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CCCH){1|H<1>,3|C<3>,3|C<4>,3|O<2>}	C[3x5,6,6](C[3x5,6,6]C[5,3x6]C[5,5]C[5])(C[5,3x6]C[5,6,6]C[6,6]H)(C[5,5]O[5]2C)(C[5]C[5]O){1|C<3>,1|O<1>,3|C<4>,4|O<2>}	C(C[5,5]C[3x5,6,6]O[5]2)(CCHH)(CH3)(H)	120.3020	0.000	1	120.3020	0.000	1	120.3020	0.000	1	120.3020	0.000	1	119.9832	0.049	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3x5,6,6]-4:C[3x5,6,6]-4:C-4:H-1:	C[3x5,6,6]-4:C[3x5,3x6]-4:C[5,5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]O)(CCHH)(H)	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[3x5]H)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]CH)(H)	C(C[5,5]C[3x5,6,6]2H)(CCHH)(H)2	C[5,5](C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]O)(CCHH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[3x5]H)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]CH)(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,5]C[3x5,6,6]2H)(CCHH)(H)2	119.9610	0.000	1	119.9610	0.000	1	119.9610	0.000	1	119.9610	0.000	1	119.9832	0.049	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6,6]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[3x5,6,6]-4:C[3x5,6,6]-4:C-4:H-1:	C[3x5,6,6]-4:C[3x5,3x6]-4:C[5,5]-4:O-2:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]O)(CCHH)(H)	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]C)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]CH)(OH)	C(C[5,5]C[3x5,6,6]2H)(CCHH)(H)2	C[5,5](C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]O)(CCHH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]C)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]CH)(OH){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[3x5,6,6]2H)(CCHH)(H)2	119.8650	0.000	1	119.8650	0.000	1	119.8650	0.000	1	119.8650	0.000	1	119.9832	0.049	4	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,6,6a]-3:C[5,6a]-3:N[5,5,6]-3:C[5,5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,6,6a]N[5,5,6]C[5,6a])(C[5,5,6]C[5,6,6a]C[5,6]C)(CH3)(H)	C[3x5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(N[5,5,6]C[5,6]S[5])(C[5,5]C[5,5,6]CH)	C(C[5,5]C[3x5,6]C[5,5,6]H)(H)3	C[5,5](C[3x5,6]C[5,6,6a]N[5,5,6]C[5,6a])(C[5,5,6]C[5,6,6a]C[5,6]C)(CH3)(H){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	C[3x5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(N[5,5,6]C[5,6]S[5])(C[5,5]C[5,5,6]CH){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	C(C[5,5]C[3x5,6]C[5,5,6]H)(H)3	116.8330	0.000	1	116.8330	0.000	1	116.8330	0.000	1	116.8330	0.000	1	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:2:	4:4:4:4:	4:2:1:1:	C[3x5,6]-4:C[3x5,6]-4:C-4:O-2:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]2C)(CHHO)(OH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3)	C(C[5,5]C[3x5,6]2O)(OC)(H)2	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]2C)(CHHO)(OH){3|H<1>,3|O<2>,5|C<4>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,6]O[5]O)(C[5,5]C[3x5,6]CO)(CH3){2|C<4>,5|H<1>}	C(C[5,5]C[3x5,6]2O)(OC)(H)2	113.4365	0.237	2	113.4365	0.056	2	113.4365	0.056	2	116.0118	8.926	4	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:2:	4:4:4:4:	4:2:1:1:	C[3x5,6]-4:C[3x5,6]-4:C-4:O-2:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]2C)(CHHO)(OH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[3x5,6]CO)(C[5,6]C[5,5,6]HH)(C[5]C[5]CO)	C(C[5,5]C[3x5,6]2O)(OC)(H)2	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]2C)(CHHO)(OH){3|H<1>,3|O<2>,5|C<4>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[3x5,6]CO)(C[5,6]C[5,5,6]HH)(C[5]C[5]CO){2|O<2>,3|C<4>,4|H<1>}	C(C[5,5]C[3x5,6]2O)(OC)(H)2	118.5870	0.441	2	118.5870	0.195	2	118.5870	0.195	2	116.0118	8.926	4	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-3:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|Br<1>,1|N<2>,1|S<4>,7|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|Br<1>,2|O<1>,4|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.3070	0.156	2	113.0383	0.176	4	113.0383	0.176	4	113.0383	0.176	4	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-3:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|S<4>,8|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	112.7695	0.465	2	113.0383	0.176	4	113.0383	0.176	4	113.0383	0.176	4	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]H)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,8|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]H)(C[5]S[5]HH){1|C<3>,2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.1075	1.231	2	114.1075	1.516	2	114.1075	1.516	2	114.1075	1.516	2	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]C[5]O)(C[5,5]C[5,5,6]CC)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,2|C<4>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]C[5]O)(C[5,5]C[5,5,6]CC)(H){9|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.0305	1.071	4	114.0305	1.148	4	114.0305	1.148	4	114.0305	1.148	4	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]N[5]O)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,2|N<3>,7|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]N[5]O){2|C<3>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.8930	1.397	2	113.8930	1.952	2	114.1268	3.312	4	114.5977	1.013	16	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,8|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]H){1|C<3>,2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.3605	2.787	2	114.3605	7.766	2	114.1268	3.312	4	114.5977	1.013	16	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:N[5]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(N[5]C[5]N)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|N<2>,1|O<2>,7|H<1>}	C[3x5,6](C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(N[5]C[5]N){1|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.7547	0.608	12	114.7547	0.370	12	114.7547	0.370	12	114.5977	1.013	16	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[3x5,6]C[5,6]N[5,5]O[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,1|S<4>,6|H<1>}	C[3x5,6](C[3x5,6]C[5,6]N[5,5]O[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){2|C<4>,3|H<1>,3|O<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.7860	2.580	2	114.8058	3.515	4	114.8058	3.515	4	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[3x5,6]C[5,6]N[5,5]O[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,2|O<2>,7|H<1>}	C[3x5,6](C[3x5,6]C[5,6]N[5,5]O[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.8255	1.972	2	114.8058	3.515	4	114.8058	3.515	4	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6,6]C[5,6]N[5,6]O[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,1|S<4>,6|H<1>}	C[3x5,6](C[5,5,6,6]C[5,6]N[5,6]O[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){2|C<4>,3|H<1>,3|O<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	115.1140	2.500	2	115.0445	4.581	4	115.0445	4.581	4	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6,6]C[5,6]N[5,6]O[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,2|O<2>,7|H<1>}	C[3x5,6](C[5,5,6,6]C[5,6]N[5,6]O[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.9750	2.734	2	115.0445	4.581	4	115.0445	4.581	4	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]C[5]2H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|C<4>,1|N<3>,8|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]C[5]2H){1|C<4>,1|S<1>,2|C<3>,6|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	115.1170	2.575	2	115.1170	6.632	2	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]CH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|N<3>,1|S<4>,8|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]CH){1|C<3>,2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.8355	2.457	2	114.8355	6.038	2	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,2|O<2>,7|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|S<2>,2|O<1>,2|O<2>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.0787	1.594	4	114.6350	3.033	148	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,9|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|C<3>,2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.6661	1.761	138	114.6350	3.033	148	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,9|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|C<4>,2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.1040	2.210	2	114.6350	3.033	148	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,9|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|S<2>,2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.1865	2.500	2	114.6350	3.033	148	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{2|Cl<1>,1|N<3>,1|S<4>,7|H<1>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){2|Cl<1>,1|S<2>,2|O<1>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.5790	0.238	2	114.6350	3.033	148	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<3>,9|H<1>}	C[3x5,6](C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){1|C<3>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.6585	1.991	2	114.5517	2.814	4	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[3x5,6](C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<4>,9|H<1>}	C[3x5,6](C[5,5,6]C[5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]HH){2|O<1>,5|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.4450	2.106	2	114.5517	2.814	4	114.6416	3.017	156	114.6554	3.022	164	114.6381	2.911	195	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:3:4:3:	4:4:4:4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-3:C[5,5]-4:C-3:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CC3)	C[3x5](C[5,5]C[5,6a]O[5]H)(C[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]2C)(CC[6a]O)	C(C[5,5]C[5,6a]2C[3x5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CC3){1|O<2>,3|H<1>,5|C<3>}	C[3x5](C[5,5]C[5,6a]O[5]H)(C[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]2C)(CC[6a]O){5|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(CH3)3	116.5570	0.000	1	116.5570	0.000	1	116.5570	0.000	1	116.5570	0.000	1	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2H)(CH3)	C[3x5](C[5,5]C[5,6a]2C)3(H)	C(C[5,5]C[5,6a]2C[3x5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2H)(CH3){2|C<4>,2|H<1>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2C)3(H){6|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(H)3	113.3704	0.343	9	113.3704	0.118	9	113.3704	0.118	9	113.3704	0.118	9	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3)	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C(C[5,5]C[5,6a]2C[3x5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3){1|Br<1>,1|H<1>,2|C<4>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(H)3	114.1805	0.585	2	116.1887	0.464	38	116.1887	0.464	38	116.1887	0.464	38	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3)	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C(C[5,5]C[5,6a]2C[3x5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3){1|H<1>,1|O<2>,2|C<4>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(H)3	115.0730	0.000	1	116.1887	0.464	38	116.1887	0.464	38	116.1887	0.464	38	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3)	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C(C[5,5]C[5,6a]2C[3x5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CH3){2|C<4>,2|H<1>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(H)3	116.3354	0.446	35	116.1887	0.464	38	116.1887	0.464	38	116.1887	0.464	38	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:4:4:4:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH)	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH){1|Br<1>,1|H<1>,2|C<4>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	115.3770	0.359	3	117.9545	2.625	15	117.9545	2.625	15	117.9545	2.625	15	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:3:4:4:	4:4:4:4:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH)	C[3x5](C[5,5]C[5,6a]2C)3(CH3)	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH){2|C<4>,2|H<1>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2C)3(CH3){6|C<3>}	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	118.5988	1.026	12	117.9545	2.625	15	117.9545	2.625	15	117.9545	2.625	15	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	3:4:3:4:	4:3:3:2:	4:1:1:1:	C[5,6a]-3:C[3x5]-4:N[5]-3:C-4:	C[5,5]-4:N[5,5]-3:N[5,5]-3:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]N[5,5]2O)(N[5]C[5]C)(CH3)	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH)	C(C[5,5]C[5,6a]C[3x5]N[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]N[5,5]2O)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[3x5]N[5])(H)3	116.1430	0.000	1	116.1430	0.000	1	116.1430	0.000	1	116.1430	0.000	1	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:3:2:4:	3:4:4:4:	4:4:1:1:	C[3x5]-4:C[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(O[5]C[5])(CCHH)	C[3x5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]HH)	C(C[5,5]C[3x5]C[5]O[5])(CCHH)(H)2	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(O[5]C[5])(CCHH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[3x5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]HH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[3x5]C[5]O[5])(CCHH)(H)2	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:2:4:	4:4:3:4:	4:1:1:1:	C[3x5]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5,5]-3:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5,6]C[5])(C[5,5]C[5,5]C[5]H)(O[5]N[5])(CH3)	C[3x5](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]N[5])(C[5]C[5,5]HH)	C(C[5,5]C[3x5]C[5,5]O[5])(H)3	C[5,5](C[3x5]C[5,5]C[5,6]C[5])(C[5,5]C[5,5]C[5]H)(O[5]N[5])(CH3){1|O<2>,5|C<4>,5|H<1>}	C[3x5](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]N[5])(C[5]C[5,5]HH){1|O<2>,3|C<4>,7|H<1>}	C(C[5,5]C[3x5]C[5,5]O[5])(H)3	116.6985	0.310	2	116.6985	0.096	2	116.6985	0.096	2	116.6985	0.096	2	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[3x5]-4:C[5]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,5]-4:O[5]-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,5]O[5])(C[5]C[5]HH)(O[5]C[5,6])(CH3)	C[3x5](C[5,5,6]C[5,6]O[5,6]H)(C[5,5]C[5,5,6]C[5]H)(C[5,5]C[5]O[5]C)(O[5]C[5])	C(C[5,5]C[3x5]C[5]O[5])(H)3	C[5,5](C[3x5]C[5,5,6]C[5,5]O[5])(C[5]C[5]HH)(O[5]C[5,6])(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[3x5](C[5,5,6]C[5,6]O[5,6]H)(C[5,5]C[5,5,6]C[5]H)(C[5,5]C[5]O[5]C)(O[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C(C[5,5]C[3x5]C[5]O[5])(H)3	116.2440	0.000	1	116.2440	0.000	1	116.2440	0.000	1	116.2440	0.000	1	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[3x5](C[5,5]C[5]2C)2(C[5]C[5]HH)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|Si<4>,3|C<4>,7|H<1>}	C[3x5](C[5,5]C[5]2C)2(C[5]C[5]HH)2{1|Si<4>,1|O<1>,9|H<1>}	C(C[5,5]C[3x5]C[5]2)(H)3	117.4360	0.000	1	117.4360	0.000	1	117.4360	0.000	1	117.4360	0.000	1	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:3:4:	4:4:4:4:	4:3:1:1:	C[3x5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2C)(C[5]C[5]HO)(C[5]O[5]HH)	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|C<3>,2|O<2>,6|H<1>}	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2C)(C[5]C[5]HO)(C[5]O[5]HH){2|O<1>,4|H<1>}	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	119.3670	0.000	1	119.3670	0.000	1	119.3670	0.000	1	119.3670	0.000	1	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5,5]-4:C[3x5]-4:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H)	C[3x5](C[5,5]C[3,5,5]CH)2(C[5,5]C[3,5,5]HH)(H)	C(C[5,5]C[3,5,5]C[3x5]H)(CCCH)(H)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H){1|C<4>,5|H<1>}	C[3x5](C[5,5]C[3,5,5]CH)2(C[5,5]C[3,5,5]HH)(H){3|H<1>}	C(C[5,5]C[3,5,5]C[3x5]H)(CCCH)(H)2	120.6740	0.000	1	120.6740	0.000	1	120.4000	0.150	2	120.4000	0.150	2	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[3,5,5]-4:C[3x5]-4:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H)	C[3x5](C[5,5]C[3,5,5]CH)2(C[5,5]C[3,5,5]HH)(H)	C(C[5,5]C[3,5,5]C[3x5]H)(CCHO)(H)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H){1|C<4>,5|H<1>}	C[3x5](C[5,5]C[3,5,5]CH)2(C[5,5]C[3,5,5]HH)(H){3|H<1>}	C(C[5,5]C[3,5,5]C[3x5]H)(CCHO)(H)2	120.1260	0.000	1	120.1260	0.000	1	120.4000	0.150	2	120.4000	0.150	2	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5,5]-4:C[3x5]-4:C-4:C-4:	C[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3,5,5]C[3,5,5]2C[6a])(C[3x5]C[5,5]2H)(CH3)2	C[3x5](C[5,5]C[3,5,5]CC)(C[5,5]C[3,5,5]HH)2(H)	C(C[5,5]C[3,5,5]C[3x5]C)(H)3	C[5,5](C[3,5,5]C[3,5,5]2C[6a])(C[3x5]C[5,5]2H)(CH3)2{1|C<4>,2|C<3>,5|H<1>}	C[3x5](C[5,5]C[3,5,5]CC)(C[5,5]C[3,5,5]HH)2(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[3,5,5]C[3x5]C)(H)3	112.7835	1.046	2	112.7835	1.094	2	112.7835	1.094	2	112.7835	1.094	2	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5]2C)(C[5]C[5,5]HH)(C[5]C[5]HH)	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5,6]C[5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5]2C)(C[5]C[5,5]HH)(C[5]C[5]HH){1|O<1>,2|O<2>,3|C<4>,8|H<1>}	C(C[5,5]C[3x5]C[5]2)(H)3	114.7270	0.000	1	114.7270	0.000	1	114.7270	0.000	1	115.2215	0.489	2	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[3x5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)2(CH3)	C[3x5](C[5,5]C[5]2C)2(C[5]C[5]HH)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)2(CH3){1|O<1>,3|C<4>,6|H<1>}	C[3x5](C[5,5]C[5]2C)2(C[5]C[5]HH)2{1|Si<4>,1|O<1>,9|H<1>}	C(C[5,5]C[3x5]C[5]2)(H)3	115.7160	0.000	1	115.7160	0.000	1	115.7160	0.000	1	115.2215	0.489	2	116.2859	3.302	76	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5]-4:O[5]-2:C-4:	C[5,3x6]-4:C[5,6,6]-4:C[5,5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]H)(C[5]C[5,6,6]FF)(O[5]C[5])(CH3)	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]C[5]H)(C[5,5]C[5]O[5]C)(H)	C(C[5,5]C[5,5,6,6]C[5]O[5])(H)3	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]H)(C[5]C[5,6,6]FF)(O[5]C[5])(CH3){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]C[5]H)(C[5,5]C[5]O[5]C)(H){1|C<3>,1|O<2>,2|C<4>,2|F<1>,4|H<1>}	C(C[5,5]C[5,5,6,6]C[5]O[5])(H)3	117.4410	0.000	1	117.4410	0.000	1	117.4410	0.000	1	117.4410	0.000	1	115.7628	7.225	5	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:O[5,6]-2:C[6]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6]2O)(CH3)2	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5,5]C[5,5,6]CC)(O[5,6]C[5,6])(C[6]C[6]HH)	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	C[5,5](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6]2O)(CH3)2{1|O<1>,1|S<2>,3|C<4>,3|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5,5]C[5,5,6]CC)(O[5,6]C[5,6])(C[6]C[6]HH){1|C<4>,1|O<1>,1|S<2>,2|O<2>,4|H<1>}	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	115.7110	4.701	2	115.7110	22.098	2	115.7110	22.098	2	115.7110	22.098	2	115.7628	7.225	5	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6,6](C[5,6,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[6]O[6]HH)	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<2>,9|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[6]O[6]HH){1|C<4>,1|S<4>,5|H<1>}	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	114.9755	1.655	2	114.9755	2.740	2	114.9755	2.740	2	114.9755	2.740	2	115.7628	7.225	5	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:2:2:4:	4:2:4:1:	4:1:1:1:	C[5,5,6]-4:O[5]-2:O[5]-2:C-4:	C[5,6]-4:O[5,6]-2:C[5,5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(O[5]C[5,5,6])(O[5]C[5])(CH3)	C[5,5,6](C[5,6]C[5]C[6]H)(O[5,6]C[5,5,6])(C[5,5]O[5]2C)(H)	C(C[5,5]C[5,5,6]O[5]2)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(O[5]C[5,5,6])(O[5]C[5])(CH3){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,6]C[5]C[6]H)(O[5,6]C[5,5,6])(C[5,5]O[5]2C)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5,5]C[5,5,6]O[5]2)(H)3	117.3335	0.230	2	117.3335	0.053	2	117.3335	0.053	2	117.3335	0.053	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:2:3:4:	4:4:2:1:	4:4:1:1:	C[5,5,6]-4:O[5]-2:N[5]-3:C-4:	C[5,5]-4:C[5,6]-4:O[5,6]-2:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(O[5]C[5,6])(N[5]C[5]H)(CCHH)	C[5,5,6](C[5,5]N[5]O[5]C)(C[5,6]C[5]C[6]O)(O[5,6]C[5,6])(H)	C(C[5,5]C[5,5,6]N[5]O[5])(CCCH)(H)2	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(O[5]C[5,6])(N[5]C[5]H)(CCHH){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,5]N[5]O[5]C)(C[5,6]C[5]C[6]O)(O[5,6]C[5,6])(H){1|H<1>,2|C<4>,2|O<1>}	C(C[5,5]C[5,5,6]N[5]O[5])(CCCH)(H)2	120.5150	0.283	2	120.5150	0.080	2	120.5150	0.080	2	120.5150	0.080	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:2:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C(C[5,5]C[5,5,6]C[5]O[5])(H)3	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3){1|C<3>,1|H<1>,1|O<2>,1|W<6>,3|C<4>}	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|H<1>,1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C(C[5,5]C[5,5,6]C[5]O[5])(H)3	117.2940	0.000	1	117.2223	0.381	4	117.2223	0.381	4	117.2223	0.381	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:2:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C(C[5,5]C[5,5,6]C[5]O[5])(H)3	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3){1|Cr<6>,1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,5]C[5,5,6]C[5]O[5])(H)3	116.8680	0.000	1	117.2223	0.381	4	117.2223	0.381	4	117.2223	0.381	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:2:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C(C[5,5]C[5,5,6]C[5]O[5])(H)3	C[5,5](C[5,5,6]C[5,6]2C)(O[5]P[5,6])(C[5]C[5]C)(CH3){1|Mo<6>,1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,5]C[5,5,6]C[5]O[5])(H)3	117.3635	0.986	2	117.2223	0.381	4	117.2223	0.381	4	117.2223	0.381	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:3:2:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:N[5]-3:C[6]-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)	C[5,5,6](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)	C(C[5,5]C[5,5,6]C[5,6a]O[5])(CN[5]HH)(H)2	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,5]C[5,5,6]C[5,6a]O[5])(CN[5]HH)(H)2	118.7540	0.000	1	118.7540	0.000	1	118.7540	0.000	1	118.7540	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.0105	3.504	2	115.0105	12.276	2	115.0105	12.276	2	115.0105	12.276	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:2:4:	4:4:4:2:	4:2:1:1:	C[5,5,6]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2O)(C[5]O[5]HH)(O[5]C[5,6])(CHHO)	C[5,5,6](C[5,5]C[5]O[5]C)(C[5,6]C[6]O[5]H)(C[5,6]C[5,6]HO)(OC)	C(C[5,5]C[5,5,6]C[5]O[5])(OC)(H)2	C[5,5](C[5,5,6]C[5,6]2O)(C[5]O[5]HH)(O[5]C[5,6])(CHHO){1|C<4>,2|O<2>,3|H<1>}	C[5,5,6](C[5,5]C[5]O[5]C)(C[5,6]C[6]O[5]H)(C[5,6]C[5,6]HO)(OC){1|O<2>,5|H<1>}	C(C[5,5]C[5,5,6]C[5]O[5])(OC)(H)2	119.2580	0.000	1	119.2580	0.000	1	119.2580	0.000	1	119.2580	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:2:4:	4:4:4:3:	4:2:1:1:	C[5,5,6]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:C[5]-3:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]O[5]HH)(O[5]C[5,6])(CHHO)	C[5,5,6](C[5,5]C[5]O[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]O[5]O)	C(C[5,5]C[5,5,6]C[5]O[5])(OH)(H)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]O[5]HH)(O[5]C[5,6])(CHHO){1|O<1>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5]O[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]O[5]O){2|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]C[5]O[5])(OH)(H)2	116.4130	0.000	1	116.4130	0.000	1	116.4130	0.000	1	116.4130	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CH3){8|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.4875	1.351	2	115.4875	1.826	2	115.4875	1.826	2	115.5708	0.828	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]C[6]O)(C[5]O[5]O)(CH3)	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5,5]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,5]C[5,5,6]C[5,6]C[5])(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]C[6]O)(C[5]O[5]O)(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5,5]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(H){1|O<1>,2|O<2>,3|C<3>,6|H<1>}	C(C[5,5]C[5,5,6]C[5,6]C[5])(H)3	116.2150	0.000	1	116.2150	0.000	1	116.2150	0.000	1	115.5708	0.828	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]C[5]H)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5,5]C[5]2C)(H)	C(C[5,5]C[5,5,6]C[5]2)(H)3	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]C[5]H)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5,5]C[5]2C)(H){1|C<3>,2|C<4>,8|H<1>}	C(C[5,5]C[5,5,6]C[5]2)(H)3	115.0930	0.000	1	115.0930	0.000	1	115.0930	0.000	1	115.5708	0.828	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH){8|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){5|H<1>}	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	115.0863	0.884	4	115.0863	0.781	4	115.0863	0.781	4	115.0863	0.781	4	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:3:4:	4:4:4:4:	4:3:1:1:	C[5,5,6]-4:C[5]-4:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[6]-4:C[5]-4:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C[5,5,6](C[5,6]C[5]O[6]H)(C[5,5]C[5]2C)(C[6]N[5,6]HO)(C[5]O[5]HH)	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|N<3>,2|O<2>,6|H<1>}	C[5,5,6](C[5,6]C[5]O[6]H)(C[5,5]C[5]2C)(C[6]N[5,6]HO)(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	120.3510	0.406	2	120.3510	0.165	2	120.3510	0.165	2	120.3510	0.165	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	N[5,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H)	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(H)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H){1|C<3>,1|O<1>,2|H<1>}	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5,5]C[5,5,6]2H)(H)3	116.1610	0.000	1	116.1610	0.000	1	116.1610	0.000	1	116.1610	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,6,6a]N[5,5,6]C[5,6a])(C[5,5,6]C[5,6,6a]C[5,6]C)(CH3)(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3)	C(C[5,5]C[3x5,6]C[5,5,6]H)(H)3	C[5,5](C[3x5,6]C[5,6,6a]N[5,5,6]C[5,6a])(C[5,5,6]C[5,6,6a]C[5,6]C)(CH3)(H){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3){1|H<1>,1|S<4>,3|C<3>}	C(C[5,5]C[3x5,6]C[5,5,6]H)(H)3	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:2:2:4:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5,6]O[5,6]2C)2(CC[6a]HH)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]O[5,6]2C)2(CC[6a]HH)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3){1|C<4>}	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	115.9850	1.912	2	115.9850	3.656	2	115.9850	3.656	2	115.9850	3.656	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:2:2:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:O[5,6]-2:O[5,6]-2:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5,6]O[5,6]2C)2(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3)	C(C[5,5]C[5,5,6]2H)(CCHH)(H)2	C[5,5](C[5,5,6]O[5,6]2C)2(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(O[5,6]O[5,6])2(CH3){1|C<4>}	C(C[5,5]C[5,5,6]2H)(CCHH)(H)2	116.6630	3.104	2	116.6630	9.636	2	116.6630	9.636	2	116.6630	9.636	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-3:O[5,6]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]N[5,6]O)(O[5,6]C[5,6])(H)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H){1|C<3>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]N[5,6]O)(O[5,6]C[5,6])(H){1|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2H)(H)3	117.4940	0.000	1	116.7150	1.214	2	116.7150	1.214	2	116.7150	1.214	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-3:O[5,6]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]N[5,6]O)(O[5,6]C[5,6])(H)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H){1|C<4>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]N[5,6]O)(O[5,6]C[5,6])(H){1|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2H)(H)3	115.9360	0.000	1	116.7150	1.214	2	116.7150	1.214	2	116.7150	1.214	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:As[5,6]-3:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(As[5,6]P[5,6]P)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H){1|H<1>,1|P<4>,1|W<6>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CH)(As[5,6]P[5,6]P)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|W<6>,2|C<4>}	C(C[5,5]C[5,5,6]2H)(H)3	113.8700	0.000	1	113.8700	0.000	1	113.8700	0.000	1	113.8700	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(CC[6a]HH)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]CH)(O[5,6]C[5,6])(H)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]CH)(O[5,6]C[5,6])(H){1|C<2>,1|N<2>,2|C<3>}	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	115.5460	0.000	1	115.5460	0.000	1	115.5460	0.000	1	115.5460	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,5]-4:O[5,6]-2:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[3x5,6]O[5,6]O)(CH3)(H)	C[5,5,6](C[3x5,6]C[3x5,6]C[5]2)(C[5,5]C[5,5,6]CH)(O[5,6]C[5,6])(OSi)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[3x5,6]O[5,6]O)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5,6](C[3x5,6]C[3x5,6]C[5]2)(C[5,5]C[5,5,6]CH)(O[5,6]C[5,6])(OSi){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]2H)(H)3	115.1610	0.000	1	115.1610	0.000	1	115.1610	0.000	1	115.1610	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(N[5,6]C[5,6]C)(H)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(CH3)(H){1|C<4>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(N[5,6]C[5,6]C)(H){1|H<1>,1|O<1>}	C(C[5,5]C[5,5,6]2H)(H)3	117.0810	0.000	1	117.0810	0.000	1	117.0810	0.000	1	117.0810	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]H)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	114.7985	1.138	2	114.7985	1.294	2	114.7985	1.294	2	114.7985	1.294	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5]-4:C-4:C-4:O-2:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]H)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	122.0460	0.000	1	122.0460	0.000	1	122.0460	0.000	1	122.0460	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:3:2:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-2:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(CC[6a]HH)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]N)(CN)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]N)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	117.2810	0.000	1	117.2810	0.000	1	117.2810	0.000	1	117.2810	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:P[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(P[5,6]As[5,6]HW)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]As[5,6]C[5,6]C)(C[5,5,6]C[5,6]P[5,6]C)(CH3)(H){1|H<1>,1|P<4>,1|W<6>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CH)(P[5,6]As[5,6]HW)(C[5,6]C[5,6]C)(CH3){1|P<4>,2|C<4>}	C(C[5,5]C[5,5,6]2H)(H)3	112.8370	0.000	1	112.8370	0.000	1	112.8370	0.000	1	112.8370	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH)	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH){1|C<3>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	117.1115	0.206	2	117.1115	0.042	2	117.1115	0.042	2	117.1115	0.042	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5,6]2H)(H)3	116.3417	0.347	3	116.3417	0.120	3	116.3417	0.120	3	115.5398	0.896	6	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(CH3)(H)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,5]C[5,5,6]2H)(H)3	114.7380	0.437	3	114.7380	0.191	3	114.7380	0.191	3	115.5398	0.896	6	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:C-3:C-3:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCCH)(H){1|C<2>,1|C<4>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	115.8810	0.000	1	115.8810	0.000	1	117.7155	6.731	2	117.7155	6.731	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:C-3:C-3:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HO)(H)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCCH)(H){1|C<2>,1|C<4>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HO)(H){1|C<2>,1|C<3>,6|H<1>}	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	119.5500	0.000	1	119.5500	0.000	1	117.7155	6.731	2	117.7155	6.731	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:2:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5]-4:C[5,6]-3:	C[5,5]-4:C-4:C-4:O-2:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5]C[5]O[5]H)(C[5,6]C[5,6]C)	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5]C[5]O[5]H)(C[5,6]C[5,6]C){2|C<3>,4|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[3x5,6]O[5,6]O)(CH3)(H)	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2H)(H)3	C[5,5](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[3x5,6]O[5,6]O)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2H)(H)3	117.5070	0.000	1	117.5070	0.000	1	117.5070	0.000	1	117.5070	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:2:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH)	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	114.4380	0.000	1	114.4380	0.000	1	115.6745	3.058	2	115.6745	3.058	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:2:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH)	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){1|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	116.9110	0.000	1	116.9110	0.000	1	115.6745	3.058	2	115.6745	3.058	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH)	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH){1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]HH)2(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	116.8950	0.327	2	116.8950	0.107	2	116.8950	0.107	2	116.8950	0.107	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH)	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH){1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	114.8000	0.860	2	114.8000	0.739	2	114.8000	0.739	2	114.8000	0.739	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:3:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)(CHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)(CHH){1|O<1>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.8800	0.000	1	112.8800	0.000	1	112.8800	0.000	1	112.8800	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:3:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)(CHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)(CHH){1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.6890	0.000	1	115.6890	0.000	1	115.6890	0.000	1	115.6890	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:3:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)(CHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)(CHH){1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6600	0.000	1	113.6600	0.000	1	113.6600	0.000	1	113.6600	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)(CHH)	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)(CHH){1|O<1>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5,6]2C)(H)3	115.3610	0.000	1	115.3610	0.000	1	115.3610	0.000	1	115.3610	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,5,6,6]O)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,1|S<4>,6|H<1>}	C[5,5,6](C[5,6]C[5,5,6,6]O)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.0025	0.312	2	113.0025	0.097	2	113.0025	0.097	2	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|C<3>,1|N<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,2|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.2200	0.398	8	113.2200	0.158	8	113.2200	0.158	8	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5a,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5a,6]C[5,5a,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C[5,5,6](C[5,5a,6]C[5,5a,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7063	0.865	7	113.3757	1.470	22	113.3757	1.470	22	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5a,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5a,6]C[5,5a,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C[5,5,6](C[5,5a,6]C[5,5a,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.2214	1.343	15	113.3757	1.470	22	113.3757	1.470	22	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3131	0.528	39	113.3131	0.279	39	113.3131	0.279	39	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6155	0.152	2	113.6155	0.023	2	113.4693	0.203	12	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2{2|N<2>,4|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.4401	0.490	10	113.4401	0.240	10	113.4693	0.203	12	113.3358	0.555	83	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|C<3>,1|N<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Zn<4>,1|C<3>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.5455	0.331	8	113.5455	0.109	8	113.5455	0.109	8	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5a,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5a,6]C[5,5a,6]N[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5a,6]C[5,6]C)(C[5,5,6]C[5,5a,6]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C[5,5,6](C[5,5a,6]C[5,5a,6]N[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6620	1.381	23	113.6620	1.906	23	113.6620	1.906	23	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.5335	0.911	2	113.5016	0.210	28	113.5016	0.210	28	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[6])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.4991	0.440	26	113.5016	0.210	28	113.5016	0.210	28	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,4|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3760	1.013	2	113.6543	0.326	12	113.6543	0.326	12	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6a]C[5,6]C)(C[5,5,6]C[5,6,6a]C[5,6]H)(CH3)2{2|N<2>,4|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]N[6a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7099	0.513	10	113.6543	0.326	12	113.6543	0.326	12	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|P<4>,4|H<1>}	C[5,5,6](C[5,6]C[5,6]C[5a])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|P<4>,2|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5545	0.958	2	114.5545	0.918	2	114.5545	0.918	2	113.6109	0.765	73	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-3:O[5,6]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(O[5,6]N[5,6])(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3){1|C<3>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(O[5,6]N[5,6])(CH3){1|C<3>,2|C<4>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5370	0.390	2	114.5370	0.152	2	114.5370	0.152	2	114.5370	0.152	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:3:2:4:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-3:O[5,6]-2:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(O[5,6]N[5,6])(CH3)	C(C[5,5]C[5,5,6]2C)(OC)(H)2	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3){1|C<3>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(O[5,6]N[5,6])(CH3){1|C<3>,2|C<4>}	C(C[5,5]C[5,5,6]2C)(OC)(H)2	114.5405	1.145	2	114.5405	1.311	2	114.5405	1.311	2	114.5405	1.311	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3){1|C<3>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3){2|C<4>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1425	0.105	2	114.1425	0.011	2	114.1425	0.011	2	114.1425	0.011	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:3:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(OC)(H)2	C[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]O[5,6]C)(CHHO)(CH3){1|C<3>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3){2|C<4>}	C(C[5,5]C[5,5,6]2C)(OC)(H)2	110.9605	1.363	2	110.9605	1.857	2	110.9605	1.857	2	110.9605	1.857	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-3:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[3x5,6]O)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,1|S<4>,6|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[3x5,6]O)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.1155	0.619	2	113.1155	0.383	2	113.1155	0.383	2	113.1155	0.383	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-3:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]O)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.2480	0.165	6	113.2480	0.027	6	113.2480	0.027	6	113.2480	0.027	6	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7628	0.701	4	113.7628	0.491	4	113.9294	1.346	162	113.9294	1.346	162	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[5]O)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[5]O){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.8995	1.836	4	114.8995	3.373	4	113.9294	1.346	162	113.9294	1.346	162	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CN[6]O){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.7133	1.155	4	114.7133	1.333	4	113.9294	1.346	162	113.9294	1.346	162	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.8871	1.143	150	113.8871	1.306	150	113.9294	1.346	162	113.9294	1.346	162	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CSnOO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CSnOO){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.5190	1.177	2	113.5190	1.384	2	113.5190	1.384	2	113.5190	1.384	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6632	0.413	6	113.7468	0.785	26	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7719	0.993	20	113.7468	0.785	26	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){1|C<4>,1|P<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0120	0.996	2	114.0120	0.991	2	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.7572	0.706	6	112.5458	1.973	16	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.2456	1.889	8	112.5458	1.973	16	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|N<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.1125	0.712	2	112.5458	1.973	16	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|P<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0030	0.454	2	113.9748	0.382	6	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|P<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9608	0.753	4	113.9748	0.382	6	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|S<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(H){1|C<4>,1|S<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.0360	3.724	4	113.0360	13.869	4	113.3735	2.109	54	113.3735	2.109	54	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6]2O)(CH3)2	C[5,5,6](C[5,5]C[5,5,6,6]CC)(C[5,6]C[5,6,6]HS)(C[5,6]O[5,6]O)(OC)	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	C[5,5](C[5,5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5,6]C[5,6]2O)(CH3)2{1|O<1>,1|S<2>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]CC)(C[5,6]C[5,6,6]HS)(C[5,6]O[5,6]O)(OC){3|C<4>}	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	113.1915	0.149	2	113.1915	0.022	2	113.1915	0.022	2	113.1915	0.022	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CNO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CNO){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.7625	0.739	2	114.7625	0.546	2	114.0343	1.725	6	114.0098	2.137	10	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CNO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CNO){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6715	2.541	2	113.6715	6.455	2	114.0343	1.725	6	114.0098	2.137	10	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(COO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(COO){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6690	0.187	2	113.6690	0.035	2	114.0343	1.725	6	114.0098	2.137	10	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9730	1.880	4	113.9730	3.534	4	113.9730	3.534	4	114.0098	2.137	10	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3495	0.202	2	113.3495	0.041	2	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|P<4>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.5555	2.579	2	113.2711	1.390	42	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3619	1.259	30	113.2711	1.390	42	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|P<4>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.6720	1.170	2	113.2711	1.390	42	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.2043	0.357	6	113.2711	1.390	42	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|N<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CH3){1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.4230	0.532	2	113.2711	1.390	42	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.6650	1.679	2	115.6650	2.818	2	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7335	0.725	6	113.3674	1.673	48	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3347	0.031	4	113.3674	1.673	48	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3380	0.867	20	113.3674	1.673	48	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|N<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.2670	0.431	6	113.3674	1.673	48	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.9749	2.793	8	113.3674	1.673	48	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|P<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|P<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9333	0.959	4	113.3674	1.673	48	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CHHS){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3352	2.498	180	113.3352	6.239	180	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]P)(CH3){4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1415	0.626	2	114.1415	0.392	2	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|S<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]S)(CH3){1|S<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.8645	3.170	4	112.8645	10.049	4	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.3597	0.236	3	113.3597	0.056	3	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6215	1.010	4	113.6215	1.020	4	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){1|Br<1>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|Br<1>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	111.2370	0.795	2	111.2370	0.632	2	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,2|C<4>}	C(C[5,5]C[5,5,6]2C)(H)3	114.8084	1.118	8	114.8084	1.250	8	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3){2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4705	0.925	8	114.4705	0.856	8	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7760	0.845	162	113.7872	0.719	164	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]O[5,6]C)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.6955	0.875	2	113.7872	0.719	164	113.5383	3.175	469	113.5383	3.175	469	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(OH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(OH)(H)2	112.3663	0.185	3	112.3663	0.034	3	112.0164	0.334	7	112.0164	0.334	7	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(OH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HO)(C[5,6]C[5,6]O)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(OH)(H)2	111.7540	0.656	4	111.7540	0.430	4	112.0164	0.334	7	112.0164	0.334	7	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(CH3){1|H<1>,1|N<3>,2|C<4>}	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(H)2	113.2198	4.954	8	113.2198	24.547	8	113.1996	20.170	16	113.1996	20.170	16	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3)	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3){2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(H)2	113.1794	4.321	8	113.1794	18.673	8	113.1996	20.170	16	113.1996	20.170	16	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:S-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3)	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){1|Br<1>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CH3){1|Br<1>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	111.4150	0.535	2	111.4150	0.286	2	111.4150	0.286	2	111.4150	0.286	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[3x5,6]HO)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,2|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[3x5,6]HO)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.3680	2.168	2	114.3680	4.700	2	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)2(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,2|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)2(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.4963	1.433	4	114.4963	2.055	4	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|C<4>,1|N<3>,8|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.5550	0.095	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|N<3>,1|S<4>,8|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.9755	0.838	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|S<4>,8|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.9475	0.962	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,8|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.9910	0.513	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,8|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.9570	2.254	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,9|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.1608	0.664	141	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,2|N<3>,7|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.0120	1.812	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<3>,9|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	113.8690	0.905	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<4>,9|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.3665	0.049	2	114.1658	0.491	157	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]OO)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,2|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]OO)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	115.2745	2.448	4	115.2745	5.994	4	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|N<2>,1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[3x5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|N<3>,1|O<2>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.6728	1.292	12	114.6728	1.670	12	114.2342	0.739	179	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,5,6,6]HO)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|S<4>,2|O<2>,7|H<1>}	C[5,5,6](C[5,6]C[5,5,6,6]HO)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.5530	1.085	2	114.5530	1.177	2	114.7992	5.664	6	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,5,6]BrH)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{1|Br<1>,1|N<2>,1|S<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,5,6]BrH)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.9075	0.395	2	114.9075	0.156	2	114.7992	5.664	6	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3x5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,5,6]Cl2)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,6]2H)(CH3)2{2|Cl<1>,1|N<3>,1|S<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,5,6]Cl2)(C[5,5]C[3x5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[3x5,6]C[5,5,6]C)(H)3	114.9370	5.177	2	114.9370	26.806	2	114.7992	5.664	6	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6,6]CC)(C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	C[5,5](C[5,5,6,6]C[5,6,6]C[5,6]C[6])(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<2>,9|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]CC)(C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6,6]C[5,5,6]C)(H)3	113.3565	0.250	2	113.3565	0.062	2	113.3565	0.062	2	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2	C[5,5,6](C[5,5,6,6]C[5,6,6]N[5,6]C[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]N[5,6]C[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.2465	2.765	2	114.9705	5.424	4	114.9705	5.424	4	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2	C[5,5,6](C[5,5,6,6]C[5,6,6]N[5,6]C[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]N[5,6]C[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.6945	2.884	2	114.9705	5.424	4	114.9705	5.424	4	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){2|C<4>,2|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.3732	1.193	16	114.3732	1.424	16	114.2571	1.556	30	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]Se[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|Se<2>,1|C<4>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]Se[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6390	1.335	2	113.6390	1.782	2	114.2571	1.556	30	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{1|O<1>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0380	1.224	6	114.2052	1.906	12	114.2571	1.556	30	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{3|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.2395	2.321	2	114.2052	1.906	12	114.2571	1.556	30	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{3|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4390	1.602	4	114.2052	1.906	12	114.2571	1.556	30	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:Br-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(Br)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(Br)(H)2	115.5060	0.000	1	115.5060	0.000	1	115.5060	0.000	1	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:Cl-1:Cl-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(H)	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(H){1|Cl<1>,1|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	114.3615	0.077	2	114.3615	0.006	2	114.0527	0.289	3	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:Cl-1:Cl-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]HH)(H){3|Cl<1>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	113.4350	0.000	1	113.4350	0.000	1	114.0527	0.289	3	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(H)	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(H){1|Cl<1>,1|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	114.1510	0.000	1	114.1510	0.000	1	113.7525	0.318	2	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]HH)(H){3|Cl<1>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	113.3540	0.000	1	113.3540	0.000	1	113.7525	0.318	2	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[4,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[4,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[4,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[4,5,6]HH)(C[5,6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1795	0.542	2	114.1795	0.294	2	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|S<4>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|S<4>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.1730	1.021	2	113.3905	0.495	4	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{2|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6080	0.503	2	113.3905	0.495	4	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){2|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[5,5]C[5,5,6]2C)(H)3	114.3230	0.000	1	114.3230	0.000	1	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.8290	0.000	1	115.8290	0.000	1	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6483	0.537	4	114.1266	1.415	10	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4455	1.438	6	114.1266	1.415	10	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,2|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.6170	3.981	2	114.6170	15.848	2	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9993	1.485	6	113.9993	2.205	6	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HP)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HP)(H){1|C<4>,1|N<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.9325	3.682	2	114.8928	6.181	4	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HP)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HP)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.8530	2.232	2	114.8928	6.181	4	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<3>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.5092	1.061	6	113.5092	1.127	6	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<2>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9636	0.760	28	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<2>,1|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.4445	0.141	2	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|N<3>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5560	0.653	4	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0683	0.742	28	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1795	1.299	2	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6210	1.148	6	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.7590	0.503	2	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|N<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0287	0.868	30	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|N<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6697	0.438	4	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1443	0.812	6	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0228	0.802	15	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<4>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|N<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.6513	0.770	8	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.5558	0.632	4	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.5051	1.698	182	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.4400	0.704	4	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7699	0.966	42	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|S<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|S<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.7500	0.651	2	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|Sn<4>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|Sn<4>,1|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.6170	2.029	6	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|Cl<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){2|Cl<1>,1|C<4>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0110	0.380	2	113.6898	1.849	377	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SeH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|Se<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SeH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	111.9055	0.135	2	111.9055	0.018	2	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1635	0.284	4	114.1400	0.074	7	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1087	0.312	3	114.1400	0.074	7	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){1|Br<1>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.5070	1.471	2	115.5070	2.163	2	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2{1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|N<3>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.8167	1.156	4	113.8167	1.336	4	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]3)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]3)(CH3)2{1|C<4>,1|O<1>,1|S<3>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	112.4880	1.136	2	112.4880	1.290	2	113.7262	1.868	430	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.9910	2.851	2	114.9910	8.129	2	114.1861	0.857	40	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9920	1.360	2	113.9920	1.851	2	114.1861	0.857	40	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0982	0.678	28	114.0982	0.459	28	114.1861	0.857	40	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]P[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|O<2>,1|P<3>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]P[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5725	0.770	4	114.3413	1.323	8	114.1861	0.857	40	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]P[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|O<2>,1|P<4>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]P[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1100	1.534	4	114.3413	1.323	8	114.1861	0.857	40	113.9253	1.594	697	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(OH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,5]C[5,5,6]2C)(OH)(H)2	113.9055	0.404	4	114.0184	0.126	7	114.0184	0.126	7	114.0184	0.126	7	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H)	C(C[5,5]C[5,5,6]2C)(OH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHO)(CH3){1|O<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)2(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(OH)(H)2	114.1690	0.272	3	114.0184	0.126	7	114.0184	0.126	7	114.0184	0.126	7	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:S-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){2|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	117.2240	0.000	1	117.2240	0.000	1	115.1647	3.435	3	115.1647	3.435	3	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5]-4:S-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]HH)(H)	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){1|Br<1>,1|O<1>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	114.1350	0.713	2	114.1350	0.508	2	115.1647	3.435	3	115.1647	3.435	3	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2O)(C[5]C[5]HH)2(CH3)	C[5,5,6](C[5,6]C[5]C[6]H)2(C[5,5]C[5]2C)(OH)	C(C[5,5]C[5,5,6]C[5]2)(H)3	C[5,5](C[5,5,6]C[5,6]2O)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)2(C[5,5]C[5]2C)(OH){4|C<4>,9|H<1>}	C(C[5,5]C[5,5,6]C[5]2)(H)3	117.7950	0.000	1	117.7950	0.000	1	117.7950	0.000	1	117.7950	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C[5,6]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]3)(CH3)2	C[5,5,6](C[5,6]C[5,5,6]S[5,6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]3)(CH3)2{1|C<4>,1|O<1>,1|S<3>,7|H<1>}	C[5,5,6](C[5,6]C[5,5,6]S[5,6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O){4|C<4>,6|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.9680	2.654	2	114.9680	7.046	2	114.9680	7.046	2	114.9680	7.046	2	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[4,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[4,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[4,5,6]C[5,6]C[4]O[4])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[4,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[4,5,6]C[5,6]C[4]O[4])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<5>,6|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4695	0.107	2	114.4695	0.011	2	114.4695	0.011	2	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|Se<2>,1|C<4>,1|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Se<2>,1|N<3>,6|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.0695	0.770	2	115.0695	0.593	2	114.5462	2.857	23	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5551	1.919	16	114.5551	3.681	16	114.5462	2.857	23	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|S<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]S[5])(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|O<1>,3|C<4>,6|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.0025	0.569	2	115.0025	0.324	2	114.5462	2.857	23	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CH3)2{2|O<2>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.2125	1.863	2	114.2125	3.472	2	114.5462	2.857	23	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){2|O<2>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.1110	0.000	1	113.1110	0.000	1	114.5462	2.857	23	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:Br-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(Br)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(Br)(H)2	108.1790	0.000	1	108.1790	0.000	1	108.1790	0.000	1	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:Cl-1:Cl-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H)	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H){2|Cl<1>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	113.4860	0.000	1	113.4860	0.000	1	112.8417	0.361	3	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:Cl-1:Cl-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H)	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H){3|Cl<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	112.5195	0.316	2	112.5195	0.100	2	112.8417	0.361	3	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H)	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H){2|Cl<1>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	115.1720	0.000	1	115.1720	0.000	1	114.0230	1.146	3	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H)	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H){3|Cl<1>,2|H<1>}	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	113.4485	0.558	2	113.4485	0.311	2	114.0230	1.146	3	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C)(CH3)2{3|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,5,6]HO)(C[5,6]C[5,6]HH)(CH3){2|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1352	1.199	6	114.1352	1.438	6	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	116.9410	0.000	1	116.9410	0.000	1	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<2>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.7000	1.374	28	114.5921	1.628	50	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4549	1.156	22	114.5921	1.628	50	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)2(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{2|Cl<1>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)2(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.6715	0.163	2	114.6715	0.027	2	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.2428	2.306	4	114.3195	1.213	20	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.3400	0.644	8	114.3195	1.213	20	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<4>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.3372	0.772	8	114.3195	1.213	20	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.9095	0.449	4	114.9095	0.201	4	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,2|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<3>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4595	1.583	2	114.7365	1.304	42	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.7475	0.962	6	114.7365	1.304	42	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|N<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.2797	0.649	6	114.7365	1.304	42	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,1|S<3>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|S<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.9395	1.348	6	114.7365	1.304	42	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5604	0.959	20	114.7365	1.304	42	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|Se<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CH3){1|Se<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	117.5020	0.320	2	114.7365	1.304	42	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4684	1.141	8	114.4684	1.303	8	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<1>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4070	0.992	4	114.4387	0.687	14	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHS){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4514	0.815	10	114.4387	0.687	14	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|S<2>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HS)(CHHS){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1415	0.192	2	114.1415	0.037	2	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SnH)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|Sn<4>,7|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]SnH)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.5680	1.773	6	114.5680	3.143	6	114.5757	1.353	155	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6]C[5,6,6]C[5,6]C)(CH3)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.0280	0.485	4	114.0280	0.235	4	114.3310	0.720	56	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.1260	2.093	2	114.3543	0.755	52	114.3310	0.720	56	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<2>,1|O<2>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|N<2>,3|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.3395	0.610	40	114.3543	0.755	52	114.3310	0.720	56	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|N<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|N<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.1470	3.565	2	114.3543	0.755	52	114.3310	0.720	56	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|O<2>,1|P<3>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<3>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.2020	0.957	4	114.3543	0.755	52	114.3310	0.720	56	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]C)(C[5,5,6]C[5,6,6]C[5,6]H)(CH3)2{1|O<2>,1|P<4>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]O[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|P<4>,4|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.3735	0.948	4	114.3543	0.755	52	114.3310	0.720	56	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6]C[5,6]C[4]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|Co<9>,2|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4950	1.593	4	114.4950	2.539	4	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6]C[5,6]C[5a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|N<2>,1|N<3>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.1983	1.836	4	115.1983	3.370	4	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<4>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,6|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.1950	1.690	2	115.1950	2.856	2	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4285	1.459	2	114.4285	2.128	2	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|N<3>,6|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3){2|C<3>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	113.9745	0.474	4	113.9745	0.225	4	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|C<3>,1|O<2>,6|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	115.1895	2.271	2	115.1895	5.155	2	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]N[5a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<3>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4180	1.099	4	114.4180	1.209	4	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(H)3	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CH3)2{1|N<3>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]N[6]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(H)3	114.4778	0.396	4	114.4778	0.157	4	114.6108	1.493	26	114.4756	1.503	269	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,5]-4:S-4:H-1:H-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3)	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]2H)(CHHS)(CH3){2|O<2>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,6]O[5]2)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){2|C<4>,5|H<1>}	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	110.9700	0.000	1	110.9700	0.000	1	110.9700	0.000	1	110.9700	0.000	1	113.9184	2.430	1938	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:3:4:4:	4:2:2:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-3:C[5,5]-4:C-4:	C[5,5]-4:O[5]-2:N[5]-2:H-1:	C[5,5]-4:C[6]-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]H)(CC[6]HH)	C[5,5](C[5,5]C[5,6a]C[5,6]C)(O[5]C[5,6a])(N[5]C[5,6])(H)	C(C[5,5]C[5,6a]C[5,5]C[5,6])(C[6]C[6]N[6]H)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]H)(CC[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,6]C)(O[5]C[5,6a])(N[5]C[5,6])(H){4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5,6])(C[6]C[6]N[6]H)(H)2	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:3:4:4:	4:2:2:4:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]O[5]2C)(CH3)	C[5,5](C[5,5]C[5,6a]2C)(O[5]C[5,6a])2(CH3)	C(C[5,5]C[5,6a]2C[5,5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]O[5]2C)(CH3){2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]2C)(O[5]C[5,6a])2(CH3){4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(H)3	115.7215	0.165	2	115.7215	0.027	2	115.7215	0.027	2	115.7215	0.027	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(CH3)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H)	C(C[5,5]C[5,6a]2C[5,5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H){4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(H)3	114.6280	0.000	1	114.6280	0.000	1	114.6280	0.000	1	114.6280	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:3:4:4:	4:3:2:1:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	C[5,5]-4:C[6]-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(CC[6]HH)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H)	C(C[5,5]C[5,6a]2C[5,5])(C[6]C[6]N[6]H)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(CC[6]HH){2|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H){4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(C[6]C[6]N[6]H)(H)2	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:3:4:4:	4:3:3:4:	4:1:1:1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]2C)(CH3)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3)	C(C[5,5]C[5,6a]2C[5,5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]2C)(CH3){1|C<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3){4|C<3>}	C(C[5,5]C[5,6a]2C[5,5])(H)3	115.2455	0.411	4	115.2455	0.169	4	115.2455	0.169	4	115.2455	0.169	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:2:4:	3:4:2:4:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(O[5]B[5])(CH3)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(O[5]B[5])(CH3)	C(C[5,5]C[5,6a]C[5,5]O[5])(H)3	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(O[5]B[5])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(O[5]B[5])(CH3){1|C<4>,1|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]O[5])(H)3	116.4135	0.187	4	116.4135	0.035	4	116.4135	0.035	4	116.4135	0.035	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:2:4:	3:4:3:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH)	C(C[5,5]C[5,6a]C[5,5]O[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH){1|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]O[5])(H)3	116.0260	0.000	1	116.0260	0.000	1	116.2300	0.083	2	116.2300	0.083	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:2:4:	3:4:3:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS)	C(C[5,5]C[5,6a]C[5,5]O[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS){1|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]O[5])(H)3	116.4340	0.000	1	116.4340	0.000	1	116.2300	0.083	2	116.2300	0.083	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:2:4:	3:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5a]O[5]C)(C[5]C[5,5a]HH)(H)	C(C[5,5]C[5,5a]C[5,5]O[5])(H)3	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5a]O[5]C)(C[5]C[5,5a]HH)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[5,5]C[5,5a]C[5,5]O[5])(H)3	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:2:2:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:O[5]-2:O-2:	C[5,5]-4:C[5a]-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(CC[5a]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(O[5]C[5,6a])(OH)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[5a]C[5a]O[5a])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(CC[5a]HH){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(O[5]C[5,6a])(OH){1|H<1>,1|O<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(C[5a]C[5a]O[5a])(H)2	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	N[5,5a]-3:C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]N[5]H)(C[5]C[5,5a]O)(CH3)	C[5,5](N[5,5a]C[5,5a]C[5a])(C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]N[5]H)(C[5]C[5,5a]O)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5,5](N[5,5a]C[5,5a]C[5a])(C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	114.8515	0.599	2	114.8515	0.359	2	114.8515	0.359	2	114.8457	0.179	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:3:1:	4:1:1:1:	N[5]-3:C[5,5]-4:N[5]-3:C-4:	N[5]-3:C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2H)(N[5]C[5]H)(CH3)	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2C)(N[5]C[5]H)(H)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2H)(N[5]C[5]H)(CH3){1|H<1>,2|S<1>,3|C<3>}	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2C)(N[5]C[5]H)(H){1|H<1>,2|S<1>,3|C<3>}	C(C[5,5]C[5,5]N[5]2)(H)3	114.8340	0.000	1	114.8340	0.000	1	114.8340	0.000	1	114.8457	0.179	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	N[5,5a]-3:C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]N[5]H)(C[5]C[5,5a]O)(CC[6a]HH)	C[5,5](N[5,5a]C[5,5a]C[5a])(C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]N[5]H)(C[5]C[5,5a]O)(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[5,5](N[5,5a]C[5,5a]C[5a])(C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	116.2080	0.000	1	116.2080	0.000	1	116.2080	0.000	1	116.2080	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:3:4:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(CH3)	C(C[5,5]C[5,6a]C[5,5]N[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(CH3){1|H<1>,1|O<2>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(CH3){1|H<1>,1|O<2>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]N[5])(H)3	115.4662	0.408	6	115.4662	0.167	6	115.4662	0.167	6	116.1384	1.670	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:3:4:	4:1:1:1:	C[5]-3:C[5,5]-4:C[5]-3:C-4:	C[5]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CH3)	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CH3){1|C<4>,5|C<3>}	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CH3){1|C<4>,5|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	118.1550	0.113	2	118.1550	0.013	2	118.1550	0.013	2	116.1384	1.670	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	3:4:3:4:	4:4:1:1:	C[5]-3:C[5,5]-4:C[5]-3:C-4:	C[5]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CCHH)	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CCHH)	C(C[5,5]C[5,5]C[5]2)(CH3)(H)2	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CCHH){1|C<4>,5|C<3>}	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CCHH){1|C<4>,5|C<3>}	C(C[5,5]C[5,5]C[5]2)(CH3)(H)2	122.2335	2.487	2	122.2335	6.185	2	122.2335	6.185	2	122.2335	6.185	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	4:2:3:2:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O[5]-2:C[5]-3:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]O)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(O[5]C[5,6a])(C[5]C[5]N)(OH)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]O)(C[5]C[5]O)(CH3){1|N<3>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(O[5]C[5,6a])(C[5]C[5]N)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	114.7320	0.000	1	114.7320	0.000	1	114.7320	0.000	1	114.7320	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	4:3:2:1:	4:4:4:4:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]C)(CC3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]C)(CC3){1|H<1>,1|O<2>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H){1|C<2>,1|O<2>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)3	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	4:3:3:1:	4:4:1:1:	N[5,5]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]O)(CCHH)	C[5,5](C[5,5]N[5,5]C[5]C)(C[5]C[5,5]C)(C[5]N[5]O)(H)	C(C[5,5]C[5,5]N[5,5]C[5])(CCCH)(H)2	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]O)(CCHH){1|C<4>,1|S<2>,2|C<3>,2|O<1>}	C[5,5](C[5,5]N[5,5]C[5]C)(C[5]C[5,5]C)(C[5]N[5]O)(H){1|O<1>,1|S<2>,2|C<3>}	C(C[5,5]C[5,5]N[5,5]C[5])(CCCH)(H)2	116.1940	0.000	1	116.1940	0.000	1	116.1940	0.000	1	116.1940	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	4:3:3:2:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(C[5]N[5]O)(CCHH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(C[5]N[5]O)(CCHH){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)(H)2	114.8350	0.510	4	114.8350	0.260	4	114.8350	0.260	4	114.8350	0.260	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:3:4:	4:3:4:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]C)(CCHH)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C[6a])(C[5]C[5]CC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]C)(CCHH){1|H<1>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C[6a])(C[5]C[5]CC)(H){6|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:2:1:	4:3:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	C[5,5]-4:C[6a]-3:C-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(CC[6a]CH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(CC[6a]CH){3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	112.5310	0.000	1	112.5310	0.000	1	112.5310	0.000	1	112.5310	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]2)(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]N[5]2H)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]2)(H)3	112.2960	0.000	1	112.2960	0.000	1	112.2960	0.000	1	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[6a]C[5])(N[5]C[5,6a]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.0260	0.134	2	112.0260	0.018	2	112.0260	0.018	2	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3){1|C<4>,2|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.4200	0.000	1	113.4200	0.000	1	113.4200	0.000	1	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.1150	0.000	1	113.1150	0.000	1	112.8180	0.176	2	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]N)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]N)(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.5210	0.000	1	112.5210	0.000	1	112.8180	0.176	2	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C)(C[5]C[5]O)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(CH3){1|O<1>,3|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C)(C[5]C[5]O)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.6680	0.000	1	113.6680	0.000	1	113.6680	0.000	1	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5,5]N[5]2H)(CH3){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.6790	0.229	2	112.6790	0.052	2	112.6008	0.529	9	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5,5]N[5]2H)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.5350	0.000	1	112.5350	0.000	1	112.6008	0.529	9	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|Br<1>,1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.1100	0.000	1	112.7328	0.877	5	112.6008	0.529	9	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.1557	0.327	3	112.7328	0.877	5	112.6008	0.529	9	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|S<4>,2|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.0870	0.000	1	112.7328	0.877	5	112.6008	0.529	9	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|S<4>,4|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.8500	0.000	1	111.8500	0.000	1	112.6008	0.529	9	112.6549	0.469	16	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH){1|S<4>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	108.3500	0.000	1	108.3500	0.000	1	108.3500	0.000	1	111.1280	15.435	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	113.9060	0.000	1	113.9060	0.000	1	113.9060	0.000	1	111.1280	15.435	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	112.6370	0.000	1	112.6370	0.000	1	112.6370	0.000	1	113.8140	2.771	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CCHH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CCHH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	114.9910	0.000	1	114.9910	0.000	1	114.9910	0.000	1	113.8140	2.771	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:4:4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C-4:C-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){2|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	112.9360	0.000	1	112.9360	0.000	1	112.6897	0.212	3	112.6897	0.212	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:4:4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C-4:C-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	112.9740	0.000	1	112.9740	0.000	1	112.6897	0.212	3	112.6897	0.212	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:3:1:	4:4:4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C-4:C-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){1|S<4>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	112.1590	0.000	1	112.1590	0.000	1	112.6897	0.212	3	112.6897	0.212	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]HO)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(C[5]C[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]HO)(CH3){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(C[5]C[5]HH)(H){2|C<3>,2|H<1>,2|O<2>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.5910	0.000	1	113.5910	0.000	1	113.5910	0.000	1	113.2134	0.177	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3){1|C<4>,3|H<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.9955	0.267	2	112.9955	0.071	2	113.0602	0.121	4	113.2134	0.177	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]N[5]CC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(CH3){1|C<4>,1|H<1>,1|S<4>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]N[5]CC)(H){1|H<1>,1|S<4>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.4950	0.000	1	113.4950	0.000	1	113.0602	0.121	4	113.2134	0.177	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]O[5]H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]O[5]CC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]O[5]H)(CH3){1|C<4>,1|H<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]O[5]CC)(H){1|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.7550	0.000	1	112.7550	0.000	1	113.0602	0.121	4	113.2134	0.177	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:N[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]CO)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]CO)(H){2|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.3310	0.659	2	113.3310	0.434	2	113.3310	0.434	2	113.2134	0.177	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:C[5]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]N[5]2H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(C[5]N[5]O)	C(C[5,5]C[5,6a]C[5,5]2)(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]N[5]2H)(CH3){1|C<4>,1|N<3>,1|O<1>,1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(C[5]N[5]O){1|C<4>,1|N<3>,1|S<4>,2|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]2)(H)3	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]N[5]H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(C[5]N[5]CC)(CH3)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]N[5]H)(CH3){1|S<4>,2|H<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(C[5]N[5]CC)(CH3){1|H<1>,1|S<4>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	115.8980	0.000	1	115.8980	0.000	1	115.8980	0.000	1	115.8980	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CC)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(H){1|O<1>,2|C<4>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:N[5]-3:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]O)(C[5]C[5,6]C[5a]H)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(OH)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]O)(C[5]C[5,6]C[5a]H)(CH3){1|C<4>,1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(OH){1|C<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.9150	0.000	1	113.9150	0.000	1	113.9150	0.000	1	113.9150	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	3:4:4:4:	4:4:4:2:	4:2:1:1:	N[5,6]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[5,6]C[5,6]C[6])(C[5,5]C[5]2O)(C[5]C[5,5]HH)(CHHO)	C[5,5](C[5,5]N[5,6]C[5]C)(C[5]C[5,5]CC)(C[5]C[5,6]HH)(OH)	C(C[5,5]C[5,5]N[5,6]C[5])(OH)(H)2	C[5,5](N[5,6]C[5,6]C[6])(C[5,5]C[5]2O)(C[5]C[5,5]HH)(CHHO){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C[5,5](C[5,5]N[5,6]C[5]C)(C[5]C[5,5]CC)(C[5]C[5,6]HH)(OH){1|C<4>,3|C<3>,3|H<1>}	C(C[5,5]C[5,5]N[5,6]C[5])(OH)(H)2	113.7130	0.000	1	113.7130	0.000	1	113.7130	0.000	1	113.7130	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]2C)(O[5]C[5,6a])2(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]O[5]2C)(CH3)	C(C[5,5]C[5,5]O[5]2)(H)3	C[5,5](C[5,5]C[5,6a]2C)(O[5]C[5,6a])2(CH3){4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]O[5]2C)(CH3){2|H<1>,4|C<3>}	C(C[5,5]C[5,5]O[5]2)(H)3	119.6840	0.520	2	119.6840	0.271	2	119.6840	0.271	2	119.6840	0.271	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	3:4:2:1:	4:1:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]O[5]H)(O[5]C[5,6a])(O[5]C[5])(CH3)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]O[5]2C)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(H)3	C[5,5](C[5,5]C[5,6a]O[5]H)(O[5]C[5,6a])(O[5]C[5])(CH3){2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]O[5]2C)(O[5]C[5])(H){2|C<4>,3|C<3>}	C(C[5,5]C[5,5]O[5]2)(H)3	118.6730	0.000	1	118.6730	0.000	1	118.6730	0.000	1	118.6730	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,6]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(O[5]C[5])(CH3)	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]O[5]2C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]O[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]O[5]2C)(C[5]C[5]HH)(H){2|C<4>,2|O<1>}	C(C[5,5]C[5,5]O[5]2)(H)3	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	117.6260	1.293	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:F-1:F-1:F-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(O[5]C[5])(CF3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2C)(C[5]C[5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(F)3	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(O[5]C[5])(CF3){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2C)(C[5]C[5]CH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5,5]C[5,5]O[5]2)(F)3	116.8220	0.000	1	116.8220	0.000	1	116.8220	0.000	1	117.6260	1.293	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CHHO)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(OC)(H)2	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CHHO){1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]O[5]2)(OC)(H)2	116.8960	0.000	1	116.8960	0.000	1	116.7860	0.024	2	117.1420	0.392	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CHHO)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CHHO){1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]O[5]2)(OH)(H)2	116.6760	0.000	1	116.6760	0.000	1	116.7860	0.024	2	117.1420	0.392	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(CHHO)	C[5,5](C[5,6]C[5,6]O[6]H)(C[5,5]O[5]2C)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(OH)(H)2	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(CHHO){1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,6]C[5,6]O[6]H)(C[5,5]O[5]2C)(O[5]C[5])(H){1|H<1>,4|C<4>}	C(C[5,5]C[5,5]O[5]2)(OH)(H)2	117.8540	0.000	1	117.8540	0.000	1	117.8540	0.000	1	117.1420	0.392	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:2:2:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C-2:O-2:H-1:	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CCHO)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(CN)(OS)(H)	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CCHO){1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]O[5]2)(CN)(OS)(H)	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:3:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-3:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CHHO)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(OPtH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CHHO){1|O<3>,2|H<1>,3|C<4>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]O[5]2)(OPtH)(H)2	119.8760	0.000	1	119.8760	0.000	1	119.8760	0.000	1	119.8760	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C-4:F-1:F-1:	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CCFF)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CCFF){1|H<1>,2|O<2>,3|C<4>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HO)(O[5]C[5])(H){1|O<2>,3|C<4>}	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	115.3410	0.000	1	115.3410	0.000	1	115.3410	0.000	1	115.3410	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:1:	4:4:2:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:C-4:O-2:H-1:	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(CCHO)	C[5,5](C[5,6]C[5,6]O[6]H)(C[5,5]O[5]2C)(O[5]C[5])(H)	C(C[5,5]C[5,5]O[5]2)(CCHO)(OH)(H)	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(CCHO){1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,6]C[5,6]O[6]H)(C[5,5]O[5]2C)(O[5]C[5])(H){1|H<1>,4|C<4>}	C(C[5,5]C[5,5]O[5]2)(CCHO)(OH)(H)	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1	117.1670	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]C)(O[5]C[5])2(CH3)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HH)(N[5]C[5])(CHHO)	C(C[5,5]C[5,5]O[5]2)(H)3	C[5,5](C[5,5]C[5]N[5]C)(O[5]C[5])2(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HH)(N[5]C[5])(CHHO){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]O[5]2)(H)3	121.0770	0.000	1	121.0770	0.000	1	121.0770	0.000	1	121.0770	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(O[5]C[5])2(CH3)	C[5,5](C[5,5]C[5]2N[5])(C[5,5]O[5]2C)(C[5]C[5]H)(H)	C(C[5,5]C[5,5]O[5]2)(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(O[5]C[5])2(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5,5](C[5,5]C[5]2N[5])(C[5,5]O[5]2C)(C[5]C[5]H)(H){1|C<3>,1|O<1>,1|S<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]O[5]2)(H)3	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(O[5]C[5])2(CCHH)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C[5,5](C[5,5]C[5]2H)(O[5]C[5])2(CCHH){1|C<4>,1|O<1>,5|H<1>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	118.3320	0.000	1	118.3320	0.000	1	118.3320	0.000	1	118.3320	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:4:4:	4:3:4:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C-3:C-4:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH){1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	120.3183	0.656	6	120.3183	0.430	6	120.3183	0.430	6	120.3183	0.430	6	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:2:4:	4:4:4:4:	4:4:1:1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C(C[5,5]C[5,5]O[5]2)(CH3)(H)2	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCHH){1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]O[5]2)(CH3)(H)2	118.3510	0.000	1	118.3510	0.000	1	118.3510	0.000	1	118.3510	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:3:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:N[5]-3:C-4:	C[5,6]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(N[5]C[5]C)(CH3)	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]N[5]O[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(N[5]C[5]C)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(H){2|O<1>,3|C<4>}	C(C[5,5]C[5,5]N[5]O[5])(H)3	116.7030	0.000	1	116.7030	0.000	1	116.7030	0.000	1	116.7030	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:3:4:	4:4:3:1:	4:3:1:1:	C[5,5]-4:O[5]-2:N[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(N[5]C[5]H)(CC[6a]HH)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]N[5]O[5]C)(C[5]C[5]C)(H)	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(N[5]C[5]H)(CC[6a]HH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]N[5]O[5]C)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:4:4:	3:4:2:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C[5]-4:C-4:	N[5,6a]-3:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5,6a]O[5]H)(O[5]C[5,6a])(C[5]C[5]HO)(CH3)	C[5,5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]N[5,6a]O[5]H)(O[5]C[5,6a])(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5,5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.4020	0.000	1	115.4020	0.000	1	115.4020	0.000	1	115.4020	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:2:4:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]CH)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.6655	0.483	2	115.6655	0.233	2	115.6655	0.233	2	115.6655	0.233	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	3:4:3:3:	4:1:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5]C[6a]C[5])(O[5]C[5,6a])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5]C[6a]C[5])(O[5]C[5,6a])(CH3){1|H<1>,1|O<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,5|C<3>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	116.8200	0.000	1	116.8200	0.000	1	116.8200	0.000	1	116.8200	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	3:4:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(O[5]C[5])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)	C(C[5,5]C[5,5]N[5]O[5])(H)3	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(O[5]C[5])(CH3){4|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]HH){4|C<3>,6|H<1>}	C(C[5,5]C[5,5]N[5]O[5])(H)3	119.5720	0.000	1	119.5720	0.000	1	119.5720	0.000	1	119.5720	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C[5,6]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]C[5]C[6])(O[5]C[5,6])(CH3)	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]N[5]O[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]C[5]C[6])(O[5]C[5,6])(CH3){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(H){2|O<1>,3|C<4>}	C(C[5,5]C[5,5]N[5]O[5])(H)3	116.8820	0.000	1	116.8820	0.000	1	116.5750	0.244	3	116.5750	0.244	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C[5,6]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]C[6a]C[5])(O[5]C[5,6])(CH3)	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]N[5]O[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]C[6a]C[5])(O[5]C[5,6])(CH3){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6]C[5,6]C[6])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<1>}	C(C[5,5]C[5,5]N[5]O[5])(H)3	116.4215	0.589	2	116.4215	0.347	2	116.5750	0.244	3	116.5750	0.244	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O[5]C[5])(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(OH)	C(C[5,5]C[5,5]N[5]O[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O[5]C[5])(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]C)(C[5]C[5]HH)(OH){1|H<1>,1|O<1>,3|C<3>}	C(C[5,5]C[5,5]N[5]O[5])(H)3	113.5360	0.840	3	113.5360	0.706	3	113.5360	0.706	3	113.5360	0.706	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-3:N[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(N[5]C[5])(CH3)	C[5,5](C[5,5]C[5]N[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(N[5]C[5])(CH3){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|C<4>,1|O<1>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	117.0830	0.000	1	117.0830	0.000	1	117.0830	0.000	1	117.8045	1.041	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	118.5260	0.000	1	118.5260	0.000	1	118.5260	0.000	1	117.8045	1.041	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]O[5]H)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OC)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CHHO){1|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]O[5]H)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OC)(H)2	116.7500	0.023	2	116.7500	0.001	2	117.4540	0.762	4	117.4540	0.762	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]O[5]H)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CHHO){1|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]O[5]H)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	117.7690	0.000	1	117.7690	0.000	1	117.4540	0.762	4	117.4540	0.762	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OS)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]O)(O[5]C[5])(CHHO){1|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OS)(H)2	118.5470	0.000	1	118.5470	0.000	1	117.4540	0.762	4	117.4540	0.762	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:2:2:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:C-2:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(O[5]C[5])(CCHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OC[6a])(CC)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C)(O[5]C[5])(CCHO){2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|C<2>,1|H<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OC[6a])(CC)(H)	114.6600	0.000	1	114.6600	0.000	1	114.6600	0.000	1	114.6600	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C[6])(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C[6])(O[5]C[5])(CCHH){1|O<2>,2|H<1>,5|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:2:4:	4:4:4:4:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]H)(O[5]S[5])(CC3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]H)(O[5]S[5])(CC3){1|O<1>,1|S<1>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|H<1>,1|O<1>,1|S<1>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	125.1160	0.000	1	125.1160	0.000	1	125.1160	0.000	1	125.1160	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-3:N[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]N[5])(CCHH)	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)(C[5]O[5]CH)(H)	C(C[5,5]C[5,5]C[5]N[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]N[5])(CCHH){1|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)(C[5]O[5]CH)(H){1|O<1>}	C(C[5,5]C[5,5]C[5]N[5])(CCHH)(H)2	120.7010	0.000	1	120.7010	0.000	1	120.7010	0.000	1	120.7010	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:4:2:	4:2:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]O[5]O)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(C[5]O[5]HH)(OH)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]O[5]O)(O[5]C[5])(CHHO){1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(C[5]O[5]HH)(OH){1|O<1>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	116.5810	0.000	1	116.5810	0.000	1	116.5810	0.000	1	116.5810	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:P[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3){1|C<3>,1|F<1>,1|W<6>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.3390	0.000	1	115.3390	0.000	1	115.3390	0.000	1	115.4327	0.011	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3){1|Cl<1>,1|Cr<6>,1|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.4140	0.000	1	115.4140	0.000	1	115.4795	0.009	2	115.4327	0.011	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3){1|Cl<1>,1|Mo<6>,1|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.5450	0.000	1	115.5450	0.000	1	115.4795	0.009	2	115.4327	0.011	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:2:4:	4:4:4:4:	4:3:4:2:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:O-2:	C[5,5](C[5,5]C[5]2C)(N[5]C[5]Co)(O[5]C[5])(CC[5]CO)	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	C[5,5](C[5,5]C[5]2C)(N[5]C[5]Co)(O[5]C[5])(CC[5]CO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|Co<6>,1|C<3>,1|O<1>}	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	121.0090	0.000	1	121.0090	0.000	1	121.0090	0.000	1	121.0090	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]2C)(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3){4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]2C)(CH3){1|C<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,5]N[5]2)(H)3	116.1773	0.572	4	116.1773	0.328	4	116.1773	0.328	4	116.1773	0.328	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	3:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(C[5]C[5]O)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]C[5])(H)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]C[5])(H){1|O<1>,3|H<1>,4|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	113.0325	0.145	2	113.0325	0.021	2	113.0325	0.021	2	113.0325	0.021	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5,5a]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5a]C[5]H)(C[5]C[5,5a]O)(C[5]C[5]O)(CH3)	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5]2C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5a]C[5]H)(C[5]C[5,5a]O)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,4|H<1>}	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5]2C)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.9010	0.000	1	115.9010	0.000	1	115.9010	0.000	1	114.8845	2.067	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:F-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2C)(C[5]C[5]HH)(F)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3){2|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2C)(C[5]C[5]HH)(F){3|H<1>,4|C<3>}	C(C[5,5]C[5,5]N[5]2)(H)3	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	114.8845	2.067	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){1|S<1>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){1|S<1>,3|C<3>,3|C<4>}	C(C[5,5]C[5,5]2C[5])(H)3	110.2450	0.506	2	109.7130	0.382	10	109.7130	0.382	10	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){1|Se<1>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){1|Se<1>,3|C<3>,3|C<4>}	C(C[5,5]C[5,5]2C[5])(H)3	110.1915	0.317	2	109.7130	0.382	10	109.7130	0.382	10	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){1|Ta<10>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){1|Ta<10>,3|C<3>,3|C<4>}	C(C[5,5]C[5,5]2C[5])(H)3	109.2618	0.629	4	109.7130	0.382	10	109.7130	0.382	10	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:C[5,5]-3:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]P[5])(C[5]C[5]C)(CH3){3|C<3>,3|C<4>}	C(C[5,5]C[5,5]2C[5])(H)3	109.6050	0.187	2	109.7130	0.382	10	109.7130	0.382	10	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|C<3>,1|C<4>,2|O<1>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	C(C[5,5]C[5,5]N[5]2)(H)3	114.9605	0.125	2	115.3133	0.803	113	115.3133	0.803	113	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|O<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|O<1>,1|O<2>,2|C<4>}	C(C[5,5]C[5,5]N[5]2)(H)3	115.4556	1.323	14	115.3133	0.803	113	115.3133	0.803	113	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<3>,2|S<1>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|S<1>}	C(C[5,5]C[5,5]N[5]2)(H)3	115.7960	0.000	1	115.3133	0.803	113	115.3133	0.803	113	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|C<3>,1|C<4>,2|O<1>}	C(C[5,5]C[5,5]N[5]2)(H)3	115.2975	0.786	2	115.3133	0.803	113	115.3133	0.803	113	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	C(C[5,5]C[5,5]N[5]2)(H)3	115.3055	0.839	93	115.3133	0.803	113	115.3133	0.803	113	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(C[5,5]C[5,5]N[5]2)(H)3	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|S<1>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<3>,2|S<1>}	C(C[5,5]C[5,5]N[5]2)(H)3	114.3090	0.000	1	115.3133	0.803	113	115.3133	0.803	113	114.8580	3.127	123	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:3:3:4:	4:4:1:1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]C)2(CCHH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]C)2(CCHH)	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]C)2(CCHH){4|C<4>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]C)2(CCHH){4|C<4>}	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	119.2588	1.286	8	119.2588	1.653	8	119.2588	1.653	8	119.2588	1.653	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	P[5]-4:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[6a]C[5])(C[5]C[5]C)(CH3)	C[5,5](P[5]C[6a]C[5]W)(C[5,5]C[5]2C)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[6a]C[5])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,1|W<6>,4|C<3>}	C[5,5](P[5]C[6a]C[5]W)(C[5,5]C[5]2C)(C[5]C[5]O)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	109.7990	0.000	1	109.7990	0.000	1	109.7990	0.000	1	109.7990	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:4:3:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]C)(N[5]C[5,5]C)(C[5]O[5]O)(CH3)	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]N[5]C)(C[5]O[5]O)(CC[6a]O)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]C)(N[5]C[5,5]C)(C[5]O[5]O)(CH3){1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]N[5]C)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|O<1>,1|S<2>,3|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	117.1530	0.000	1	117.1530	0.000	1	117.1530	0.000	1	117.1530	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5,5]O)(C[5]O[5]O)(CH3)	C[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]2C)(C[5]O[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5,5]O)(C[5]O[5]O)(CH3){1|N<2>,2|C<3>,3|H<1>}	C[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]2C)(C[5]O[5]HH)(H){1|N<2>,2|O<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)2(CCHH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(H)	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)2(CCHH){8|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(H){2|O<1>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	119.5750	0.000	1	119.5750	0.000	1	119.5750	0.000	1	119.5750	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]H)(N[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(COO)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5]2C)(C[5]C[5]H)(N[5]C[5]O)(CH3){1|C<4>,6|H<1>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(COO){1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	117.3290	0.000	1	117.3290	0.000	1	117.3290	0.000	1	117.3290	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:3:4:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2(CCHH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2(CCHH){2|C<3>,2|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|O<1>}	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	122.3810	0.000	1	122.3810	0.000	1	122.3810	0.000	1	122.3810	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:2:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:O[5]-2:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(N[5]C[5]H)(CC[6a]HH)(O[5]C[5])	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2H)(N[5]C[5]H)(CC[6a]HH)(O[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|H<1>}	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	120.1390	0.000	1	120.1390	0.000	1	120.1390	0.000	1	120.1390	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:4:	3:4:3:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(CClHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5,5]C[5,5]C[5]N[5])(Cl)(H)2	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(CClHH){2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]C){4|C<3>,8|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(Cl)(H)2	117.5730	0.000	1	117.5730	0.000	1	117.5730	0.000	1	117.5730	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C[5]-4:C-4:	N[5]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2C)(C[5]C[5]CH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]N[5])(C[5]C[5]HH)(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2C)(C[5]C[5]CH)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.0050	0.000	1	112.0050	0.000	1	112.0050	0.000	1	112.0050	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:4:	3:4:4:4:	4:1:1:1:	C[5,5]-4:N[5]-3:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(C[5]N[5]CC)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]N[5]H)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(C[5]N[5]CC)(CH3){1|H<1>,1|S<4>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]N[5]H)(CH3){1|S<4>,2|H<1>,6|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	114.7240	0.000	1	114.7240	0.000	1	114.7240	0.000	1	114.7240	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:4:	4:3:3:2:	4:1:1:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[6a]-3:O[5]-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5])	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	114.6340	0.000	1	114.6340	0.000	1	114.6340	0.000	1	114.6340	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6])(C[5,5]C[5]2H)(CH3)	C[5,5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5,5]HH)(C[5]C[5,6]O)(H)	C(C[5,5]C[5,5]2C[5,6])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6])(C[5,5]C[5]2H)(CH3){1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C[5,5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5,5]HH)(C[5]C[5,6]O)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]2C[5,6])(H)3	113.9735	0.087	2	113.9735	0.008	2	113.9735	0.008	2	113.9735	0.008	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6])(C[5,5]C[5]2H)(CH3)	C[5,5](C[5,5]C[5,5]C[5,6]C)(C[5,5]C[5]2H)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]2C[5,6])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6])(C[5,5]C[5]2H)(CH3){1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C[5,5](C[5,5]C[5,5]C[5,6]C)(C[5,5]C[5]2H)(C[5]C[5]HH)(H){2|C<4>,3|C<3>,5|H<1>}	C(C[5,5]C[5,5]2C[5,6])(H)3	113.9260	0.246	2	113.9260	0.061	2	113.9260	0.061	2	113.9260	0.061	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:2:2:1:	4:4:2:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:O[5]-2:H-1:	C[5,5]-4:C-4:O-2:H-1:	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHO)	C[5,5](C[5,5]C[5]O[5]C)(O[5]C[5])2(H)	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHO){1|C<4>,1|H<1>,1|O<1>}	C[5,5](C[5,5]C[5]O[5]C)(O[5]C[5])2(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:2:2:4:	4:2:1:1:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HH)(N[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]N[5]C)(O[5]C[5])2(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OH)(H)2	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HH)(N[5]C[5])(CHHO){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]N[5]C)(O[5]C[5])2(CH3){1|C<3>,1|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OH)(H)2	116.5030	0.000	1	116.5030	0.000	1	116.5030	0.000	1	116.5030	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:3:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]O[5]H)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]O[5]H)(O[5]C[5])(CH3){1|O<1>,1|O<2>,4|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.6570	0.000	1	114.6570	0.000	1	114.7255	0.009	2	114.7255	0.009	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:3:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]C)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|O<1>,1|S<4>,3|C<3>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]C)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.7940	0.000	1	114.7940	0.000	1	114.7255	0.009	2	114.7255	0.009	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:3:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO){1|O<1>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(H){2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	114.2970	0.000	1	114.2970	0.000	1	114.2970	0.000	1	114.2970	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:3:2:1:	4:3:2:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:O[5]-2:H-1:	C[5,5]-4:C-3:O-2:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO){1|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C)(O[5]C[5])(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	110.5500	0.000	1	110.5500	0.000	1	110.5500	0.000	1	110.5500	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:3:2:4:	4:4:4:4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]H)(O[5]S[5])(CC3)	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|H<1>,1|O<1>,1|S<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]H)(O[5]S[5])(CC3){1|O<1>,1|S<1>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	126.0700	0.000	1	126.0700	0.000	1	126.0700	0.000	1	126.0700	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HN)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CH3){2|C<4>,2|H<1>,2|N<3>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HN)(O[5]C[5])(H){1|N<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	112.9750	0.000	1	112.9750	0.000	1	114.6590	1.476	4	114.6590	1.476	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,4|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.9880	0.569	2	114.9880	0.323	2	114.6590	1.476	4	114.6590	1.476	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3){1|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.6850	0.000	1	115.6850	0.000	1	114.6590	1.476	4	114.6590	1.476	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(O[5]C[5,5])(CHHO)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5]O[5]C)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OS)(H)2	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(O[5]C[5,5])(CHHO){2|O<2>,4|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5]O[5]C)(O[5]C[5])(H){1|C<4>,1|O<2>,5|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OS)(H)2	113.6340	0.000	1	113.6340	0.000	1	113.6340	0.000	1	114.1660	0.566	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CO)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO){1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CO)(O[5]C[5])(H){2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	114.6980	0.000	1	114.6980	0.000	1	114.6980	0.000	1	114.1660	0.566	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(CCCO)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CCCO)(H)2	111.2530	0.000	1	111.2530	0.000	1	113.7945	12.918	2	111.8800	3.386	10	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CCHH)(H)2	116.3360	0.000	1	116.3360	0.000	1	113.7945	12.918	2	111.8800	3.386	10	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]2H)(O[5]C[5])(CC[5]HH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]2H)(O[5]C[5])(CC[5]HH){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	111.5920	0.000	1	111.5920	0.000	1	111.4063	1.398	7	111.8800	3.386	10	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	112.1965	0.266	4	112.1965	0.071	4	111.4063	1.398	7	111.8800	3.386	10	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	109.7330	0.211	2	109.7330	0.044	2	111.4063	1.398	7	111.8800	3.386	10	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C[6]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(C[6]C[6]2O)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[6]C[6]2O)(H)2	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	111.8800	3.386	10	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:1:	4:4:2:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	111.4830	0.484	3	111.4830	0.234	3	111.4830	0.234	3	111.4830	0.234	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:2:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(OH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(OH){1|H<1>,1|O<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	113.6965	1.208	2	113.6965	1.460	2	113.6965	1.460	2	113.6965	1.460	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]Cl2)(N[5]C[5])(CH3)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]Cl2)(N[5]C[5])(CH3)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]Cl2)(N[5]C[5])(CH3){2|Cl<1>,2|C<3>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]Cl2)(N[5]C[5])(CH3){2|Cl<1>,2|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	118.0095	0.209	2	118.0095	0.044	2	118.0095	0.044	2	117.8463	0.102	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HO)(O[5]C[5])(CHHO)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HO)(O[5]C[5])(CHHO){2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	117.5200	0.000	1	117.5200	0.000	1	117.5200	0.000	1	117.8463	0.102	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:4:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(OSi)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(CHHO){1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH){1|O<1>,4|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OSi)(H)2	118.5580	0.000	1	118.5580	0.000	1	117.5790	1.917	2	117.5790	1.917	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:4:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HO)(O[5]C[5])(CHHO)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HO)(O[5]C[5])(CHHO){2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(CH3){1|H<1>,1|O<2>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	116.6000	0.000	1	116.6000	0.000	1	117.5790	1.917	2	117.5790	1.917	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(CHHO)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH){1|O<1>,4|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(CHHO){1|O<1>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	118.0580	0.000	1	118.0580	0.000	1	118.0580	0.000	1	118.0580	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:2:4:	4:4:4:4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|S<1>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|S<1>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	125.7315	0.659	4	125.7315	0.435	4	125.7315	0.435	4	125.7315	0.435	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5])(CH3)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)(N[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)(N[5]C[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	115.1940	0.000	1	115.1940	0.000	1	115.1940	0.000	1	114.9290	0.244	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3){1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,7|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.3020	0.000	1	114.5465	0.120	2	114.5465	0.120	2	114.9290	0.244	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3){1|C<4>,2|O<2>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)(H){1|Br<1>,1|C<3>,1|O<2>,5|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.7910	0.000	1	114.5465	0.120	2	114.5465	0.120	2	114.9290	0.244	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:P[5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]HH)(O[5]N[5])(CH3)	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[6a]C[5]O)(C[5]C[6a]N[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]HH)(O[5]N[5])(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[6a]C[5]O)(C[5]C[6a]N[5])(H){4|C<3>,4|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	114.9290	0.244	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5]-3:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5,6]O[5])(CCHH)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CCHH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H){2|H<1>,2|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5,6]O[5])(CCHH)(H)2	117.2470	0.000	1	117.2470	0.000	1	117.2470	0.000	1	115.2156	1.815	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH)	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]H)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H){2|H<1>,2|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]H)(H)2	114.8035	0.701	2	114.8035	0.491	2	114.7078	0.700	4	115.2156	1.815	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH)	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H){2|H<1>,2|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	114.6120	1.254	2	114.6120	1.574	2	114.7078	0.700	4	115.2156	1.815	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[3x5]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5,6]C[5])(C[5,5]C[5,5]C[5]H)(O[5]N[5])(CH3)	C[5,5](C[5,5]C[3x5]O[5]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(H)	C(C[5,5]C[3x5]C[5,5]O[5])(H)3	C[5,5](C[3x5]C[5,5]C[5,6]C[5])(C[5,5]C[5,5]C[5]H)(O[5]N[5])(CH3){1|O<2>,5|C<4>,5|H<1>}	C[5,5](C[5,5]C[3x5]O[5]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[3x5]C[5,5]O[5])(H)3	117.0370	0.542	2	117.0370	0.293	2	117.0370	0.293	2	116.8502	3.038	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5,5])(CH3)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(H)	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	C[5,5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5,5])(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	115.3280	0.151	2	115.3280	0.023	2	115.3280	0.023	2	116.8502	3.038	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:Br-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]Br)(C[5,6]C[5,6]C[6]C)(O[5]C[5])(CH3)	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(Br)	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]Br)(C[5,6]C[5,6]C[6]C)(O[5]C[5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(Br){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	119.5210	0.000	1	119.5210	0.000	1	119.5210	0.000	1	116.8502	3.038	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]CO)(H)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]CO)(H){1|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:I-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(CHHI)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3)	C(C[5,5]C[5,5]C[5]O[5])(H)2(I)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(CHHI){1|O<1>,1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3){1|O<1>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)2(I)	113.0990	0.000	2	113.0990	0.000	2	113.0990	0.000	2	113.0990	0.000	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:2:4:	4:4:4:4:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HO)(O[5]C[5,6])(CHHO)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HO)(O[5]C[5,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	117.8380	0.000	1	117.8380	0.000	1	117.8380	0.000	1	117.8380	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	3:3:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:N[5]-3:C[5,5]-4:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(CHHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2C)(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(CHHO){2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2C)(H){1|O<2>,4|H<1>,5|C<3>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	112.6040	0.000	1	112.6040	0.000	1	112.6040	0.000	1	112.6040	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:N[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[5]C)(H)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(CH3){1|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[5]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	112.5835	0.477	2	112.5835	0.228	2	112.5835	0.228	2	112.5835	0.228	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	3:4:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(CHHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(N[5]C[5]S)(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(CHHO){1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]C[5]O)(CH3){2|C<3>,4|H<1>}	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH){1|O<1>,3|C<3>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	114.8910	0.119	2	114.8910	0.014	2	114.9913	0.037	3	114.7232	0.312	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(C[5]C[5]O)(CH3)	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]O[5]CC)(OH)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|C<4>}	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]O[5]CC)(OH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.1920	0.000	1	115.1920	0.000	1	114.9913	0.037	3	114.7232	0.312	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	N[5,6a]-3:C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]O)(CH3)	C[5,5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]N[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]O)(CH3){2|C<3>,4|H<1>}	C[5,5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]HH)(OH){2|C<3>,2|O<1>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.9190	0.000	1	113.9190	0.000	1	113.9190	0.000	1	114.7232	0.312	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:3:2:1:	4:2:1:1:	C[5,5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]N[5,5]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)(CHHO)	C[5,5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	C(C[5,5]C[5,5]2C[5])(OH)(H)2	C[5,5](C[5,5]N[5,5]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)(CHHO){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5,5]C[5,5]2C[5])(OH)(H)2	109.8715	0.071	2	109.8715	0.005	2	109.8715	0.005	2	109.8715	0.005	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:O[5]-2:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5,6]HH)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5,6])(OC)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5,6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5,6])(OC){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.0540	0.000	1	115.0540	0.000	1	115.5805	0.554	2	115.5805	0.554	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:O[5]-2:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(OC[5])	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<4>,5|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(OC[5]){1|C<4>,1|O<1>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	116.1070	0.000	1	116.1070	0.000	1	115.5805	0.554	2	115.5805	0.554	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]HH)(C[5]C[5]H)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(O[5]C[5])(CCO)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]HH)(C[5]C[5]H)(CH3){1|C<3>,1|S<4>,2|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(O[5]C[5])(CCO){1|C<3>,1|S<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]H)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]H)(CH3){1|O<1>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]N[5,5]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)(CHHO)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]N[5,5]CH)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]2C[5])(OH)(H)2	C[5,5](C[5,5]N[5,5]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)(CHHO){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]N[5,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|S<2>,2|C<4>}	C(C[5,5]C[5,5]2C[5])(OH)(H)2	112.7805	0.255	2	112.7805	0.065	2	112.7805	0.065	2	112.7805	0.065	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(C[5]N[5]O)(H)	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|S<4>}	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	117.1330	0.000	1	117.1330	0.000	1	117.1330	0.000	1	117.1330	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:3:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|O<2>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|O<2>}	C(C[5,5]C[5,5]C[5]2)(H)3	114.5150	0.171	4	114.5150	0.029	4	114.5150	0.029	4	114.5150	0.029	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]2H)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(CH3){2|C<4>,9|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]2H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C(C[5,5]C[5,5]2C[5])(H)3	110.9600	0.000	1	110.9600	0.000	1	110.9600	0.000	1	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]C[5,5]HH)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]C)(CH3){2|C<4>,9|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]C[5,5]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]2C[5])(H)3	109.8850	0.000	1	109.8850	0.000	1	109.8850	0.000	1	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]2H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]N[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]2H)(C[5]N[5]O)(CH3){1|C<3>,2|C<4>,7|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]N[5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.8600	0.000	1	113.8600	0.000	1	113.6605	1.621	4	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]H)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]H)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.0990	0.000	1	113.0990	0.000	1	113.6605	1.621	4	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]N[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]O)(CH3){1|C<4>,6|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]N[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.3510	0.000	1	112.3510	0.000	1	113.6605	1.621	4	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HO)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.3320	0.000	1	115.3320	0.000	1	113.6605	1.621	4	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]O[5]O)(CH3)	C[5,5](C[5]C[5]O[5]H)(C[5,5]C[5]2C)(C[5]O[5]CH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]O[5]O)(CH3){2|C<4>,2|H<1>}	C[5,5](C[5]C[5]O[5]H)(C[5,5]C[5]2C)(C[5]O[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	114.5625	0.653	2	114.5625	0.426	2	114.5625	0.426	2	113.0765	3.677	8	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH)	C[5,5](C[5,6]C[6]2O[5])(C[5,5]C[5]2C)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH){2|C<4>,4|H<1>}	C[5,5](C[5,6]C[6]2O[5])(C[5,5]C[5]2C)(C[5]C[5]HH)(H){1|O<1>,4|C<4>,6|H<1>}	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2O)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5,6]HH)(C[5]C[5]HH)(OH)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2O)(C[5]C[5]O)(CH3){2|C<4>,9|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5,6]HH)(C[5]C[5]HH)(OH){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	115.6100	0.000	1	115.6100	0.000	1	115.6100	0.000	1	115.6100	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HO)(C[5]O[5]HH)(OH)	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HO)(C[5]O[5]HH)(OH){1|O<1>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:P[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(P[5]C[5]WW)(C[5]C[5]C)(CH3)	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]2C)(P[5]C[5]WW)(C[5]C[5]C)(CH3){1|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3){1|W<6>,3|C<4>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	118.0570	0.000	1	118.0570	0.000	1	118.0570	0.000	1	118.0570	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[4,5,5]-4:C[5,5]-4:C-4:H-1:	C[4,5,5]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]HH)(CCHH)(H)	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]CH)(H)2	C(C[5,5]C[4,5,5]C[5,5]H)(CC[6a]HO)(H)2	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]HH)(CCHH)(H){5|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]CH)(H)2{1|O<2>,4|H<1>}	C(C[5,5]C[4,5,5]C[5,5]H)(CC[6a]HO)(H)2	116.0030	0.000	1	116.0030	0.000	1	116.0030	0.000	1	116.0030	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:2:2:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]2C[5])(H)3	115.5970	0.368	6	115.5970	0.136	6	115.5061	0.171	7	115.5061	0.171	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:2:2:4:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCHH)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCHH){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]2C[5])(H)3	114.9610	0.000	1	114.9610	0.000	1	115.5061	0.171	7	115.5061	0.171	7	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5]2C)(N[5]C[5]Co)(O[5]C[5])(CC[5]CO)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|Co<6>,1|C<3>,1|O<1>}	C[5,5](C[5,5]C[5]2C)(N[5]C[5]Co)(O[5]C[5])(CC[5]CO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.8450	0.000	1	115.8450	0.000	1	115.8450	0.000	1	115.4235	0.258	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5]-4:C[5]-4:P[5]-4:C-4:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3)	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3){1|C<3>,1|F<1>,1|W<6>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	115.4235	0.258	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3)	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3){1|Cl<1>,1|Cr<6>,1|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	114.6860	0.000	1	114.6860	0.000	1	115.1555	0.441	2	115.4235	0.258	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3)	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]C)(O[5]C[5])(CH3){1|Cl<1>,1|Mo<6>,1|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	115.6250	0.000	1	115.6250	0.000	1	115.1555	0.441	2	115.4235	0.258	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:3:3:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2(CCHH)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|O<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2(CCHH){2|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	115.4860	0.000	1	115.4860	0.000	1	115.4860	0.000	1	115.4860	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]N[5,6]HH)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5,6]C[5,6]2N[5,6])(C[5,5]C[5]2C)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]N[5,6]HH)(C[5]C[5]HH)(CH3){1|O<1>,3|C<4>}	C[5,5](C[5,5,6]C[5,6]2N[5,6])(C[5,5]C[5]2C)(O[5]C[5])(H){1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.5170	0.000	1	113.5170	0.000	1	113.5170	0.000	1	112.7525	1.169	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.9880	0.000	1	111.9880	0.000	1	111.9880	0.000	1	112.7525	1.169	2	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]N[5])(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO){3|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]N[5])(H){2|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)2(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)2(CH3){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO){1|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(CHHI)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3){1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(CHHI){1|O<1>,1|O<2>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.7030	0.000	2	115.7030	0.000	2	115.7030	0.000	2	115.5260	0.094	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HO)(O[5]C[5,6])(CHHO)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HO)(O[5]C[5,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	115.1720	0.000	1	115.1720	0.000	1	115.1720	0.000	1	115.5260	0.094	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]C)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]C)(H){5|C<4>,6|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.4530	0.000	1	111.4530	0.000	1	111.4530	0.000	1	111.4530	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-3:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	112.4075	1.046	2	113.2570	2.712	3	113.2570	2.712	3	113.2570	2.712	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-3:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]O[5,6]C[6]H)(C[5]C[5]O)(H){1|O<1>,2|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	114.9560	0.000	1	113.2570	2.712	3	113.2570	2.712	3	113.2570	2.712	3	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:P[5]-4:C[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3)	C[5,5](C[5,5]C[5]2C)(P[5]C[5]WW)(C[5]C[5]C)(CH3)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3){1|W<6>,3|C<4>}	C[5,5](C[5,5]C[5]2C)(P[5]C[5]WW)(C[5]C[5]C)(CH3){1|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.2660	0.000	1	112.2660	0.000	1	112.2660	0.000	1	112.2660	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]O[5]H)(C[5]C[3,5]HH)(H)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]O[5]H)(C[5]C[3,5]HH)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]2C[5])(H)3	114.5710	0.000	1	114.5710	0.000	1	113.1781	0.619	7	113.0375	1.255	13	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]O[5]H)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]O[5]H)(C[5]C[5]HH)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]2C[5])(H)3	112.9460	0.539	6	112.9460	0.290	6	113.1781	0.619	7	113.0375	1.255	13	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,5,6]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5,5](C[5,5]C[5,5,6]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H){3|C<4>,8|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.5550	0.128	4	113.5550	0.016	4	113.5550	0.016	4	113.0375	1.255	13	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]N[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CH3){1|C<4>,1|S<4>,5|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]N[5]HH)(H){1|C<4>,1|S<4>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	109.8640	0.000	1	109.8640	0.000	1	109.8640	0.000	1	113.0375	1.255	13	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5,5](C[5,6]C[5,5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,8|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.1560	0.000	1	113.1560	0.000	1	113.1560	0.000	1	113.0375	1.255	13	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]2H)(C[5]O[5]HH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]2H)(C[5]O[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	115.4630	0.464	2	115.4630	0.215	2	115.4630	0.215	2	113.3288	5.631	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]C[5,5]HH)(C[5]C[5]CH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]C[5,5]HH)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	110.8330	0.468	2	110.8330	0.219	2	110.8330	0.219	2	113.3288	5.631	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:N[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(H)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH){8|H<1>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(H){8|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	114.0520	0.000	1	114.0520	0.000	1	114.0520	0.000	1	113.3288	5.631	5	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HH)2(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HH)2(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	110.5950	0.000	1	110.5950	0.000	1	110.5740	1.432	4	110.5740	1.432	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HH)2(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HH)2(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	108.9860	0.000	1	110.5670	2.148	3	110.5740	1.432	4	110.5740	1.432	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HH)2(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|O<1>,2|C<4>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HH)2(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	111.3575	0.739	2	110.5670	2.148	3	110.5740	1.432	4	110.5740	1.432	4	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CHHO)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(OH)	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CHHO){1|C<3>,7|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(OH){8|H<1>}	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]2C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,8|H<1>}	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	113.9530	0.000	1	113.9530	0.000	1	113.9530	0.000	1	113.9530	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CCHH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(OH)	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CCHH){8|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(OH){8|H<1>}	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	112.9870	0.000	1	112.9870	0.000	1	112.9870	0.000	1	112.9870	0.000	1	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3){2|C<3>,2|C<4>,6|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	113.6610	0.000	1	113.6610	0.000	1	114.0855	1.192	4	114.6335	1.436	6	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	112.7810	0.000	1	112.7810	0.000	1	114.0855	1.192	4	114.6335	1.436	6	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<3>,8|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	114.6350	0.000	1	114.6350	0.000	1	114.0855	1.192	4	114.6335	1.436	6	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3){2|C<3>,2|C<4>,6|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,8|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	115.2650	0.000	1	115.2650	0.000	1	114.0855	1.192	4	114.6335	1.436	6	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3){1|Pt<4>,1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3){1|Pt<4>,1|O<2>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	115.7295	0.046	2	115.7295	0.002	2	115.7295	0.002	2	114.6335	1.436	6	115.1051	7.209	424	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:2:4:	4:4:2:2:	4:4:1:1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5]-4:O[5,6]-2:O-2:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CCHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[5,5]C[5,5]O[5]C)(O[5,6]C[5,6])(OH)	C(C[5,5]C[5,5]C[5,6]O[5])(CCHH)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CCHH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[5,5]C[5,5]O[5]C)(O[5,6]C[5,6])(OH){1|O<2>,2|C<3>,4|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]O[5])(CCHH)(H)2	111.5820	0.000	1	111.5820	0.000	1	111.5820	0.000	1	112.5868	1.295	5	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:2:4:	4:4:2:2:	4:4:1:1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5]-4:O[5,6]-2:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH)	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[5,5]C[5,5]O[5]C)(O[5,6]C[5,6])(OH)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]H)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[5,5]C[5,5]O[5]C)(O[5,6]C[5,6])(OH){1|O<2>,2|C<3>,4|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]H)(H)2	112.7790	1.305	2	112.7790	1.704	2	112.8380	1.306	4	112.5868	1.295	5	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:2:4:	4:4:2:2:	4:4:1:1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,5]-4:O[5,6]-2:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH)	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[5,5]C[5,5]O[5]C)(O[5,6]C[5,6])(OH)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[5,5]C[5,5]O[5]C)(O[5,6]C[5,6])(OH){1|O<2>,2|C<3>,4|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	112.8970	1.484	2	112.8970	2.201	2	112.8380	1.306	4	112.5868	1.295	5	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:2:4:	4:4:3:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5,5])(CH3)	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3)	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	C[5,5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5,5])(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3){1|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	114.3175	0.407	2	114.3175	0.165	2	114.0773	0.256	3	114.0773	0.256	3	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:2:4:	4:4:3:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]Br)(C[5,6]C[5,6]C[6]C)(O[5]C[5])(CH3)	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3)	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]Br)(C[5,6]C[5,6]C[6]C)(O[5]C[5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3){1|Br<1>,2|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5,6]O[5])(H)3	113.5970	0.000	1	113.5970	0.000	1	114.0773	0.256	3	114.0773	0.256	3	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:3:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]C[6]O)(C[5]O[5]O)(CH3)	C[5,6](C[5,5]C[5,5,6]C[5]C)(C[5,6]C[5,6,6]HH)(C[6]O[6]O)(OH)	C(C[5,5]C[5,5,6]C[5,6]C[5])(H)3	C[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]C[6]O)(C[5]O[5]O)(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,5]C[5,5,6]C[5]C)(C[5,6]C[5,6,6]HH)(C[6]O[6]O)(OH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5,5]C[5,5,6]C[5,6]C[5])(H)3	113.3770	0.000	1	113.3770	0.000	1	113.3770	0.000	1	113.3770	0.000	1	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2O)(C[5]C[5]O)(CH3)	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2O)(C[5]C[5]O)(CH3){2|C<4>,9|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:2:3:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:O[5,6]-2:C[6]-3:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C[5,6](C[5,5]C[5,5]C[5]C)(O[5,6]C[5,6])(C[6]C[6]C)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|O<1>,3|C<3>,3|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(O[5,6]C[5,6])(C[6]C[6]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	111.5780	0.000	1	111.5780	0.000	1	111.5780	0.000	1	111.5780	0.000	1	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:2:4:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:O[5,6]-2:C[6]-4:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C[5,6](C[5,5]C[5,5]C[5]C)(O[5,6]C[5,6])(C[6]C[6]CH)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(O[5,6]C[5,6])(C[6]C[6]CH)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	114.6905	0.677	2	114.6905	0.458	2	114.6905	0.458	2	114.6905	0.458	2	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]C)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]C)(H){3|H<1>,5|C<4>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	108.2750	0.000	1	108.2750	0.000	1	107.7440	0.564	2	107.7440	0.564	2	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]C)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3){2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]C)(H){1|O<2>,2|H<1>,5|C<4>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	107.2130	0.000	1	107.2130	0.000	1	107.7440	0.564	2	107.7440	0.564	2	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,6](C[5,5]C[5,5]C[5]C)(C[6]C[6]HH)2(C[5]C[5]O)	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[6]C[6]HH)2(C[5]C[5]O){1|O<1>,3|C<4>,7|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	112.9960	0.000	1	112.9960	0.000	1	115.9507	4.114	4	115.9507	4.114	4	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,6](C[5,5]C[5,5]C[5]C)(C[6]C[6]HH)2(C[5]C[5]O)	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[6]C[6]HH)2(C[5]C[5]O){1|O<1>,3|C<4>,7|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	116.5490	0.000	1	116.9357	0.350	3	115.9507	4.114	4	115.9507	4.114	4	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5,6](C[5,5]C[5,5]C[5]C)(C[6]C[6]HH)2(C[5]C[5]O)	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|O<1>,2|C<4>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[6]C[6]HH)2(C[5]C[5]O){2|O<2>,3|C<4>,7|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	117.1290	0.690	2	116.9357	0.350	3	115.9507	4.114	4	115.9507	4.114	4	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	110.9830	0.000	1	110.9830	0.000	1	111.2550	0.148	2	111.9733	1.622	3	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HO)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	111.5270	0.000	1	111.5270	0.000	1	111.2550	0.148	2	111.9733	1.622	3	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3)	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	113.4100	0.000	1	113.4100	0.000	1	113.4100	0.000	1	111.9733	1.622	3	113.1246	6.118	22	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)2{1|H<1>,5|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	110.5877	0.245	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)2	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)2{1|H<1>,5|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	110.8725	0.047	2	110.8725	0.002	2	110.8725	0.002	2	110.5877	0.245	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:C-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC)(H)	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC)(H){1|H<1>,5|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	110.1255	0.062	2	110.1255	0.004	2	109.6563	0.662	3	110.4385	2.889	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:C-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CN)(H)	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CN)(H){1|H<1>,5|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	108.7180	0.000	1	108.7180	0.000	1	109.6563	0.662	3	110.4385	2.889	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(CN)(H)	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(CH3){2|O<1>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(CN)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	110.4385	2.889	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:4:1:	4:2:1:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[5,5]-4:C-2:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CCHH)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(C[5,5]C[5,6a]N[5,5]C[5])(CN)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CCHH){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,5|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(CN)(H)2	111.6630	0.226	2	111.6630	0.051	2	111.6630	0.051	2	111.6630	0.051	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:3:4:2:	4:1:1:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(H)3	111.9687	0.173	3	111.9687	0.030	3	111.9687	0.030	3	111.9687	0.030	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:N-3:H-1:H-1:	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]HH)(CHHN)	C[5](C[5,5]N[5,5]C[5]C)(C[5]O[5]CH)(H)2	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]HH)(CHHN){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	114.3840	0.000	1	114.3840	0.000	1	114.3840	0.000	1	114.3840	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:4:4:4:	4:4:4:1:	C[5,6a]-3:C[5,5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2)(C[5]C[5]CC)(CCCH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]CH)(CH3)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2)(C[5]C[5]CC)(CCCH){4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]CH)(CH3)2{2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(H)	113.8460	0.000	1	113.8460	0.000	1	113.8460	0.000	1	115.0655	2.974	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:3:4:4:	4:4:4:4:	4:4:4:1:	N[5,5]-3:B[5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(B[5]C[5,6a]N)(C[5]C[5]CC)(CCCH)	C[5](C[5,5]N[5,5]B[5]C)(C[5]C[5]HH)(CH3)2	C(C[5,5]N[5,5]B[5]C[5])(CH3)2(H)	C[5,5](N[5,5]C[5,6a]C[5])(B[5]C[5,6a]N)(C[5]C[5]CC)(CCCH){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]B[5]C)(C[5]C[5]HH)(CH3)2{1|N<3>,2|C<3>,2|C<4>}	C(C[5,5]N[5,5]B[5]C[5])(CH3)2(H)	116.2850	0.000	1	116.2850	0.000	1	116.2850	0.000	1	115.0655	2.974	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:2:4:2:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5,5]N[5,5]C[5]O[5])(H)3	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|O<1>,2|C<4>}	C(C[5,5]N[5,5]C[5]O[5])(H)3	114.7099	0.538	7	114.9622	0.430	10	114.9622	0.430	10	114.9622	0.430	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:2:4:2:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5,5]N[5,5]C[5]O[5])(H)3	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<3>,1|O<1>,3|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|O<1>,2|C<4>}	C(C[5,5]N[5,5]C[5]O[5])(H)3	115.6060	0.000	1	114.9622	0.430	10	114.9622	0.430	10	114.9622	0.430	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:2:4:2:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5,5]N[5,5]C[5]O[5])(H)3	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<3>,2|O<1>}	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|O<1>,2|C<3>}	C(C[5,5]N[5,5]C[5]O[5])(H)3	116.0880	0.000	1	114.9622	0.430	10	114.9622	0.430	10	114.9622	0.430	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:2:4:2:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C(C[5,5]N[5,5]C[5]O[5])(H)3	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<4>,1|H<1>,2|O<1>}	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|C<3>,1|C<4>,1|O<1>}	C(C[5,5]N[5,5]C[5]O[5])(H)3	114.9590	0.000	1	114.9622	0.430	10	114.9622	0.430	10	114.9622	0.430	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:F-1:F-1:F-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O[5]C[5])(CF3)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]N[5,5]C[5]O[5])(F)3	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O[5]C[5])(CF3){1|C<3>,1|O<1>,2|O<2>,3|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5,5]N[5,5]C[5]O[5])(F)3	112.7430	0.426	2	112.7430	0.181	2	112.7430	0.181	2	113.0886	0.499	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O[5]C[5,5])(CH3)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5a]C[5]C)(H)2	C(C[5,5]N[5,5]C[5]O[5])(H)3	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O[5]C[5,5])(CH3){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5a]C[5]C)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[5,5]N[5,5]C[5]O[5])(H)3	112.3790	0.000	1	112.3790	0.000	1	112.3790	0.000	1	113.0886	0.499	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:Se[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]N[5]P[5])(C[5]C[5]HH)(Se[5]C[5])(CH3)	C[5](C[5,5]N[5,5]Se[5]C)(C[5]C[6a]P[5]H)(H)2	C(C[5,5]N[5,5]Se[5]C[5])(H)3	C[5,5](N[5,5]N[5]P[5])(C[5]C[5]HH)(Se[5]C[5])(CH3){1|Se<1>,1|H<1>,3|C<3>}	C[5](C[5,5]N[5,5]Se[5]C)(C[5]C[6a]P[5]H)(H)2{1|Se<1>,1|N<2>,4|C<3>}	C(C[5,5]N[5,5]Se[5]C[5])(H)3	113.7890	0.300	2	113.7890	0.090	2	113.7890	0.090	2	113.0886	0.499	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]N[5,5]C[5]O[5])(CC[5]HH)(H)2	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|C<3>,1|O<1>,5|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>}	C(C[5,5]N[5,5]C[5]O[5])(CC[5]HH)(H)2	114.4440	0.000	1	114.4440	0.000	1	114.4440	0.000	1	114.4440	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:F-1:F-1:F-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O[5]C[5])(CF3)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(CH3)(H)	C(C[5,5]N[5,5]C[5]O[5])(F)3	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O[5]C[5])(CF3){1|C<3>,1|O<1>,2|O<2>,3|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(CH3)(H){1|C<3>,1|C<4>,2|O<2>}	C(C[5,5]N[5,5]C[5]O[5])(F)3	116.2705	0.260	2	116.2705	0.067	2	116.2705	0.067	2	116.2705	0.067	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:3:4:1:	N[5,5]-3:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]N[5,5]C[5]2)(N[5]C[5]2)(CC3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH){1|C<4>,5|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(N[5]C[5]2)(CC3)(H)	115.9480	0.000	1	115.9480	0.000	1	115.9480	0.000	1	115.9480	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(C[5]N[5]O)(CH3)	C[5](C[5,5]N[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(COO)(H)	C(C[5,5]N[5,5]C[5]2)(H)3	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(H)3	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(H)2	C(C[5,5]N[5,5]C[5]2)(H)3	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(H)2{1|C<4>,3|C<3>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(H)3	110.0240	0.000	1	110.0240	0.000	1	110.0240	0.000	1	110.0240	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	3:4:3:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	113.3960	3.236	3	113.3960	10.474	3	113.3960	10.474	3	113.3960	10.474	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(CH3)(H)	C(C[5,5]N[5,5]C[5]2)(H)3	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(CH3)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(H)3	112.8340	0.000	1	112.8340	0.000	1	112.8340	0.000	1	112.8340	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(CH3){2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	110.8570	0.000	1	110.8570	0.000	1	110.8570	0.000	1	110.8570	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:2:1:1:	N[5,5,6]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[5,5,6]C[5,6]2)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[5,5,6]C[5]C)(O[5]C[5,6])(H)2	C(C[5,5]N[5,5,6]C[5]2)(OC)(H)2	C[5,5](N[5,5,6]C[5,6]2)(C[5]O[5]HH)2(CHHO){2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5,6]C[5]C)(O[5]C[5,6])(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]N[5,5,6]C[5]2)(OC)(H)2	113.0605	1.063	4	113.0605	1.130	4	113.1097	0.709	6	113.1097	0.709	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:2:1:1:	N[5,5,6]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[5,5,6]C[5,6]2)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[5,5,6]C[5]C)(O[5]C[5,6])(H)2	C(C[5,5]N[5,5,6]C[5]2)(OH)(H)2	C[5,5](N[5,5,6]C[5,6]2)(C[5]O[5]HH)2(CHHO){2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5,6]C[5]C)(O[5]C[5,6])(H)2{1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]N[5,5,6]C[5]2)(OH)(H)2	113.2080	0.354	2	113.2080	0.125	2	113.1097	0.709	6	113.1097	0.709	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:B[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]B[5]N[5])(C[5]B[5]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(B[5]B[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]B[5]N[5])(C[5]B[5]HH)(C[5]C[5]HH)(CH3){2|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(B[5]B[5]C[5])(H)2{1|C<3>,2|C<4>,2|N<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	107.6540	0.000	1	107.6540	0.000	1	107.6540	0.000	1	109.5290	2.641	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]C)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]C)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	110.4665	0.095	2	110.4665	0.009	2	110.4665	0.009	2	109.5290	2.641	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	109.8625	0.786	2	109.8625	0.617	2	109.8625	0.617	2	109.8625	0.617	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6a]-3:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]O[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(O[5]C[5])(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]O[5]H)(CH3){1|C<4>,1|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(O[5]C[5])(H){1|N<3>,3|H<1>,6|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.8070	0.000	1	111.8070	0.000	1	111.8070	0.000	1	111.8070	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]H)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3){1|C<4>,2|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]H)(H){1|N<3>,3|H<1>,5|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	109.5833	2.345	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]N[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(C[5]C[6a]N[5]H)(CH3){1|S<4>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	108.7820	0.000	1	108.7820	0.000	1	108.7005	0.013	2	109.5833	2.345	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(CH3){1|C<4>,1|H<1>,1|S<4>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,3|H<1>,6|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	108.6190	0.000	1	108.6190	0.000	1	108.7005	0.013	2	109.5833	2.345	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CCHH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]O)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CCHH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]O)(H){1|C<4>,1|I<1>,1|N<3>,2|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(CH3){1|C<4>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|N<3>,3|H<1>,6|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.8945	1.476	2	111.8945	2.178	2	111.8945	2.178	2	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[5a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5a]C[5a,6a]C[5a])(C[5]N[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5,5]N[5]2H)(CH3){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5a]C[5a,6a]C[5a])(C[5]N[5]HH)(H){1|S<4>,2|H<1>,2|N<3>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.6080	0.844	2	112.6080	0.713	2	112.6080	0.713	2	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(CH3){1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,5|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.5950	0.000	1	111.5950	0.000	1	112.0943	1.258	7	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|S<4>,2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	110.6150	0.000	1	110.6150	0.000	1	112.0943	1.258	7	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|Br<1>,1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.1230	0.000	1	112.4900	1.082	5	112.0943	1.258	7	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.5850	0.795	3	112.4900	1.082	5	112.0943	1.258	7	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CH3){1|S<4>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.5720	0.000	1	112.4900	1.082	5	112.0943	1.258	7	112.1514	1.101	11	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CC)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]O)(CH3)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]O)(CH3)2{1|N<3>,2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	111.5000	0.012	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5,5]N[5]2H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(CH3)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5,5]N[5]2H)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(CH3){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.5760	0.000	1	111.5760	0.000	1	111.5760	0.000	1	111.5000	0.012	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]B[5]N[5])(C[5]B[5]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CC)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]B[5]N[5])(C[5]B[5]HH)(C[5]C[5]HH)(CH3){2|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CC)(H)2{1|C<3>,2|B<3>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.8710	0.000	1	111.8710	0.000	1	112.4860	0.756	2	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(CH3){2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.1010	0.000	1	113.1010	0.000	1	112.4860	0.756	2	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]CH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.1850	0.000	1	113.1850	0.000	1	113.0812	1.221	4	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>,2|N<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	114.4860	0.000	1	113.0467	1.824	3	113.0812	1.221	4	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	112.3270	0.735	2	113.0467	1.824	3	113.0812	1.221	4	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]N[5,5]C[5]2)(H)3	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5,5]N[5,5]C[5]2)(H)3	111.8460	0.000	1	111.8460	0.000	1	112.6135	1.178	2	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]C[5]C)(H)2	C(C[5,5]N[5,5]C[5]2)(H)3	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,3|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]C[5]C)(H)2{1|O<1>,2|H<1>,4|C<3>}	C(C[5,5]N[5,5]C[5]2)(H)3	113.3810	0.000	1	113.3810	0.000	1	112.6135	1.178	2	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](N[5,5]C[5]2)(C[5]N[5]HH)2(CH3)	C[5](C[5,5]N[5,5]C[5]C)(N[5]C[5]CuC)(H)2	C(C[5,5]N[5,5]C[5]2)(H)3	C[5,5](N[5,5]C[5]2)(C[5]N[5]HH)2(CH3){1|Cu<5>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(N[5]C[5]CuC)(H)2{1|C<3>,1|C<4>,1|N<4>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(H)3	110.5905	1.090	2	110.5905	1.187	2	110.5905	1.187	2	112.3705	1.699	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,6]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[5,6]C[5,6]C[6])(C[5,5]C[5]2O)(C[5]C[5,5]HH)(CHHO)	C[5](C[5,5]C[5,5]N[5,6]C)(C[5,5]C[5,6a]C[5]2)(H)2	C(C[5,5]C[5,5]N[5,6]C[5])(OH)(H)2	C[5,5](N[5,6]C[5,6]C[6])(C[5,5]C[5]2O)(C[5]C[5,5]HH)(CHHO){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5]C[5,5]N[5,6]C)(C[5,5]C[5,6a]C[5]2)(H)2{1|N<3>,1|O<1>,1|O<2>,3|C<3>,4|C<4>}	C(C[5,5]C[5,5]N[5,6]C[5])(OH)(H)2	110.8580	0.000	1	110.8580	0.000	1	110.8580	0.000	1	110.8580	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH){1|S<4>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2{1|H<1>,1|N<3>,1|S<4>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	115.2620	0.000	1	115.2620	0.000	1	115.2620	0.000	1	112.4266	3.226	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	112.4266	3.226	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	111.8300	1.162	3	111.8300	1.351	3	111.8300	1.351	3	112.4266	3.226	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[6a]-3:C-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(CC[6a]CH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(CC[6a]CH){3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]HH)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	112.5770	0.000	1	112.5770	0.000	1	112.5770	0.000	1	112.5770	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	112.7300	0.218	2	112.7300	0.047	2	112.7300	0.047	2	113.6186	3.086	9	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2{1|H<1>,1|N<3>,1|S<4>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	111.9170	0.000	1	111.9170	0.000	1	111.9170	0.000	1	113.6186	3.086	9	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCHH)	C[5](C[5,5]O[3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]O[3x5]C[5]2)(CCHH)(H)2	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCHH){4|C<4>,4|H<1>}	C[5](C[5,5]O[3x5]C[5]C)(C[5]C[5,5]HH)(H)2{2|H<1>,4|C<4>}	C(C[5,5]O[3x5]C[5]2)(CCHH)(H)2	114.1983	1.905	6	114.1983	3.631	6	114.1983	3.631	6	113.6186	3.086	9	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:4:1:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCCH)	C[5](C[5,5]O[3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]O[3x5]C[5]2)(CH3)2(H)	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCCH){4|C<4>,4|H<1>}	C[5](C[5,5]O[3x5]C[5]C)(C[5]C[5,5]HH)(H)2{2|H<1>,4|C<4>}	C(C[5,5]O[3x5]C[5]2)(CH3)2(H)	114.7355	0.839	2	114.7355	0.704	2	114.7355	0.704	2	114.7355	0.704	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]CH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){2|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	115.1350	0.000	1	114.0655	2.288	2	114.0873	1.145	3	114.0873	1.145	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]CH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	112.9960	0.000	1	114.0655	2.288	2	114.0873	1.145	3	114.0873	1.145	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:4:3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){1|S<4>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]N[5]HH)(H)2{1|H<1>,1|N<3>,1|S<4>,2|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	114.1310	0.000	1	114.1310	0.000	1	114.0873	1.145	3	114.0873	1.145	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:4:4:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CC3)	C[5](C[5,5]O[3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]O[3x5]C[5]2)(CH3)3	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CC3){4|C<4>,4|H<1>}	C[5](C[5,5]O[3x5]C[5]C)(C[5]C[5,5]HH)(H)2{2|H<1>,4|C<4>}	C(C[5,5]O[3x5]C[5]2)(CH3)3	113.9067	0.404	6	113.9067	0.163	6	113.9067	0.163	6	113.9067	0.163	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]HO)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]HO)(OC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]HO)(CH3){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]HO)(OC)(H){3|C<3>,3|H<1>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.1540	0.000	1	113.1540	0.000	1	113.1540	0.000	1	113.1540	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5a]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]O)(C[5]C[5,6]C[5a]H)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6]C[5,6]C[6]H)(C[5a]C[5a]N[5a])(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]O)(C[5]C[5,6]C[5a]H)(CH3){1|C<4>,1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5,6]C[5,6]C[6]H)(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<3>,1|O<2>,1|S<4>,4|C<4>,5|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5,6a]O[5]H)(O[5]C[5,6a])(C[5]C[5]HO)(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CH)(OH)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]N[5,6a]O[5]H)(O[5]C[5,6a])(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]CH)(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(CHO)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(CHO)(H){2|C<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.5995	1.155	2	114.5995	1.333	2	114.5995	1.333	2	114.5995	1.333	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5]-4:B[5,5]-3:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:C[5]-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5]C[6a]2C[5])(B[5,5]C[5]O[5])(C[5]C[5]C)(CH3)	C[5](C[5,5]B[5,5]C[5]C)(C[6a]C[6a]2)2(C[5]O[5]HH)	C(C[5,5]B[5,5]C[5]2)(H)3	C[5,5](C[5]C[6a]2C[5])(B[5,5]C[5]O[5])(C[5]C[5]C)(CH3){2|C<4>,2|H<1>,5|C<3>}	C[5](C[5,5]B[5,5]C[5]C)(C[6a]C[6a]2)2(C[5]O[5]HH){2|C<4>,4|H<1>,5|C<3>}	C(C[5,5]B[5,5]C[5]2)(H)3	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:3:4:4:	4:3:3:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(C[5]N[5]CC)(CH3)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(C[5]N[5]CC)(CH3){1|H<1>,1|S<4>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2{1|C<4>,2|H<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]CO)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]CO)(H)2{1|N<3>,3|C<3>}	C(C[5,5]C[5,6a]C[5,5]C[5])(H)3	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	111.8453	5.762	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]N[5])(C[5]C[5]HH)(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.1320	0.000	1	113.1320	0.000	1	113.1320	0.000	1	111.8453	5.762	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(CClHH)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]N[5])(Cl)(H)2	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(CClHH){2|H<1>,5|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(H)2{1|H<1>,4|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(Cl)(H)2	109.0760	0.000	1	109.0760	0.000	1	109.0760	0.000	1	111.8453	5.762	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5,6]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2O)(C[5]O[5]HH)(O[5]C[5,6])(CHHO)	C[5](C[5,5]C[5,5,6]O[5]C)(O[5]C[5,6])(H)2	C(C[5,5]C[5,5,6]C[5]O[5])(OC)(H)2	C[5,5](C[5,5,6]C[5,6]2O)(C[5]O[5]HH)(O[5]C[5,6])(CHHO){1|C<4>,2|O<2>,3|H<1>}	C[5](C[5,5]C[5,5,6]O[5]C)(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5,6]C[5]O[5])(OC)(H)2	110.1150	0.000	1	110.1150	0.000	1	110.1405	0.001	2	111.1365	1.331	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5,6]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]O[5]HH)(O[5]C[5,6])(CHHO)	C[5](C[5,5]C[5,5,6]O[5]C)(O[5]C[5])(H)2	C(C[5,5]C[5,5,6]C[5]O[5])(OH)(H)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]O[5]HH)(O[5]C[5,6])(CHHO){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5,6]O[5]C)(O[5]C[5])(H)2{1|O<1>,3|C<4>}	C(C[5,5]C[5,5,6]C[5]O[5])(OH)(H)2	110.1660	0.000	1	110.1660	0.000	1	110.1405	0.001	2	111.1365	1.331	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO){1|O<1>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	112.0220	0.000	1	112.1325	0.024	2	112.1325	0.024	2	111.1365	1.331	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CHHO){1|O<2>,3|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	112.2430	0.000	1	112.1325	0.024	2	112.1325	0.024	2	111.1365	1.331	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:4:4:4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|S<1>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5])(H)2{1|C<4>,1|O<2>,1|S<3>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	110.2345	0.577	4	110.2345	0.333	4	110.2345	0.333	4	110.2345	0.333	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:O-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HO)(O[5]C[5])(CHHO)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(OH)(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HO)(O[5]C[5])(CHHO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	114.3410	0.000	1	114.3410	0.000	1	114.3410	0.000	1	114.3410	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:2:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(CCHO)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3){1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	113.3680	0.000	1	113.3680	0.000	1	113.3680	0.000	1	113.3680	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,5]O[5])(C[5]C[5]HH)(O[5]C[5,6])(CH3)	C[5](C[5,5]C[3x5]O[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[3x5]C[5]O[5])(H)3	C[5,5](C[3x5]C[5,5,6]C[5,5]O[5])(C[5]C[5]HH)(O[5]C[5,6])(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,5]C[3x5]O[5]C)(C[5]O[5]O)(H)2{3|C<4>}	C(C[5,5]C[3x5]C[5]O[5])(H)3	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	114.1635	1.593	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:C[5]-3:Cl-1:Cl-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]Cl2)(N[5]C[5])(CH3)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[6a]N[5])(Cl)2	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]Cl2)(N[5]C[5])(CH3){2|Cl<1>,2|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[6a]N[5])(Cl)2{2|C<4>,3|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	114.8610	0.253	2	114.8610	0.064	2	114.8610	0.064	2	114.1635	1.593	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5])(CH3)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[6a]N[5])(H)2	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[6a]N[5])(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	113.8130	0.000	1	113.8130	0.000	1	113.8130	0.000	1	114.1635	1.593	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]C)(H)2	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]C)(H)2{1|H<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	114.8240	0.581	2	114.8240	0.338	2	114.8240	0.338	2	114.1635	1.593	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(CHHO)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]O[5])(OSi)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(CHHO){1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]O)(H)2{3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OSi)(H)2	114.5710	0.000	1	114.5710	0.000	1	114.5710	0.000	1	114.5710	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:4:2:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:C-4:O-2:H-1:	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHO)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHO){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	115.1040	0.000	1	115.1040	0.000	1	115.1040	0.000	1	115.1040	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:4:4:4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:S[5]-3:H-1:H-1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5]O)(H)2	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|H<1>,1|O<1>,1|S<1>}	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5]O)(H)2{1|C<4>,1|H<1>,1|O<2>,1|S<3>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|O<1>,1|S<4>,3|C<3>}	C[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:3:4:3:	4:3:2:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C-3:O-2:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO){1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	111.4740	0.000	1	111.4740	0.000	1	111.4740	0.000	1	111.4740	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,5]-4:F-1:F-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]H)(C[5]C[5,6,6]FF)(O[5]C[5])(CH3)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,5,6,6]O[5]C)(F)2	C(C[5,5]C[5,5,6,6]C[5]O[5])(H)3	C[5,5](C[5,5,6,6]C[5,3x6]C[5,6,6]H)(C[5]C[5,6,6]FF)(O[5]C[5])(CH3){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,5,6,6]O[5]C)(F)2{4|C<4>,4|H<1>}	C(C[5,5]C[5,5,6,6]C[5]O[5])(H)3	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	114.6488	0.818	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5,5]C[5,5]O[5]H)(H)2	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3){1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5,5]C[5,5]O[5]H)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	113.9410	0.000	1	114.9005	1.841	2	114.9005	1.841	2	114.6488	0.818	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5,5]C[5,5]O[5]H)(H)2	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(O[5]C[5])(CH3){1|C<4>,2|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5,5]C[5,5]O[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.8600	0.000	1	114.9005	1.841	2	114.9005	1.841	2	114.6488	0.818	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]HH)(O[5]N[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]P[5]HH)(H)2	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]HH)(O[5]N[5])(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]P[5]HH)(H)2{1|H<1>,1|N<2>,1|O<1>,2|C<3>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	113.6540	0.000	1	113.6540	0.000	1	113.6540	0.000	1	114.6488	0.818	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:I-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(CHHI)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HO)(H)2	C(C[5,5]C[5,5]C[5]O[5])(H)2(I)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])(CHHI){1|O<1>,1|O<2>,5|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HO)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)2(I)	115.2310	0.000	2	115.2310	0.000	2	115.2310	0.000	2	114.6488	0.818	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:N[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HH)(N[5]C[5])(CHHO)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[6a]O[5]H)(H)2	C(C[5,5]C[5,5]C[5]N[5])(OH)(H)2	C[5,5](C[5,5]O[5]2C)(C[5]C[5]HH)(N[5]C[5])(CHHO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[6a]O[5]H)(H)2{1|C<4>,1|O<2>,3|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(OH)(H)2	111.8090	0.000	1	111.8090	0.000	1	111.8090	0.000	1	113.4570	5.432	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(O[5]C[5,5])(CHHO)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(H)2	C(C[5,5]C[5,5]C[5]O[5])(OS)(H)2	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(O[5]C[5,5])(CHHO){2|O<2>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(H)2{1|H<1>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OS)(H)2	115.1050	0.000	1	115.1050	0.000	1	115.1050	0.000	1	113.4570	5.432	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:4:1:1:	C[4,5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[4,5,5]C[4,5,5]C[4,5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5](C[5,5]C[4,5,5]O[5]C)(C[5]C[4,5]CH)(H)2	C(C[5,5]C[4,5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[4,5,5]C[4,5,5]C[4,5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,5]C[4,5,5]O[5]C)(C[5]C[4,5]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[4,5,5]C[5]O[5])(CH3)(H)2	116.1950	0.000	1	116.1950	0.000	1	116.1950	0.000	1	115.0950	2.420	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(H)2	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<2>,3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(H)2{2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	115.0950	2.420	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]O[5]H)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]C)(O[5]C[5])(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]O[5]H)(O[5]C[5])(CH3){1|O<1>,1|O<2>,4|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]C)(O[5]C[5])(H){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	115.0470	0.000	1	115.0470	0.000	1	115.0470	0.000	1	115.0470	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HO)(O[5]C[5,6])(CHHO)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HH)(OH)(H)	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	C[5,5](C[5,5]C[5,6]C[5]C)(C[5]C[5]HO)(O[5]C[5,6])(CHHO){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HH)(OH)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(OH)(H)2	111.7060	0.000	1	111.7060	0.000	1	111.7060	0.000	1	111.7060	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(OH)(H)	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH){1|O<1>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(OH)(H){1|C<3>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	116.5470	0.000	1	116.5470	0.000	1	116.5470	0.000	1	116.5470	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H)	C(C[5,5]C[5,5]C[5]O[5])(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CH3){2|C<4>,2|H<1>,2|N<3>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(H)3	113.3090	0.000	1	113.3090	0.000	1	113.3090	0.000	1	113.3090	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(CCCO)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CCCO)(H)2	116.5460	0.000	1	116.5460	0.000	1	116.1885	0.256	2	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(CCHH)(H)2	115.8310	0.000	1	115.8310	0.000	1	116.1885	0.256	2	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	118.9685	0.255	4	118.9685	0.065	4	118.7901	0.319	8	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	119.4260	0.000	1	119.4260	0.000	1	118.7901	0.319	8	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	119.0150	0.000	1	119.0150	0.000	1	118.7901	0.319	8	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	118.0030	0.465	2	118.0030	0.216	2	118.7901	0.319	8	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[6]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[6]C[6]2O)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[6]C[6]2O)(H)2	120.6050	0.000	1	120.6050	0.000	1	120.6050	0.000	1	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]2H)(O[5]C[5])(CC[5]HH)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]H)(C[5]O[5]CC)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]2H)(O[5]C[5])(CC[5]HH){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]H)(C[5]O[5]CC)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	121.8220	0.000	1	121.8220	0.000	1	121.8220	0.000	1	118.7604	2.591	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:2:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	119.4603	0.100	3	119.4603	0.010	3	119.4603	0.010	3	119.4603	0.010	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	3:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]O)(CH3)	C[5](C[5,6a]N[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]N[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]O)(CH3){2|C<3>,4|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H)2{1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.7690	0.000	1	113.7690	0.000	1	113.7690	0.000	1	113.7690	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	3:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(CHHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]C)(CHHO){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	3:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:O-2:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(CHHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(OH)(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(CHHO){2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(OH)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	111.9860	0.000	1	111.9860	0.000	1	111.9860	0.000	1	111.9860	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.6550	0.000	1	113.6550	0.000	1	113.6550	0.000	1	113.6550	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:2:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]O[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(CH3)(OH)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]O[5]O)(CH3){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(CH3)(OH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.6975	0.968	2	113.6975	0.937	2	113.6975	0.937	2	113.6975	0.937	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5])(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]C[5]O)(CH3){2|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5])(H)2{1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.9890	0.246	2	113.9890	0.061	2	113.9890	0.061	2	113.0017	2.955	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]HH)(C[5]C[5]H)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]N[5]HH)(C[5]C[5]H)(CH3){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{1|O<2>,2|C<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	113.0017	2.955	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[3,5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5a]-3:N[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3,5,5]C[3,5]P[3,5]C)(C[5]C[5a]N[5]H)(C[5]C[5]C)(CH3)	C[5](C[5,5]C[3,5,5]C[5]C)(C[5a]C[5a]O[5a])(N[5]P[3,5]C)(H)	C(C[5,5]C[3,5,5]C[5]2)(H)3	C[5,5](C[3,5,5]C[3,5]P[3,5]C)(C[5]C[5a]N[5]H)(C[5]C[5]C)(CH3){1|C<3>,1|O<2>,1|W<6>,3|C<4>}	C[5](C[5,5]C[3,5,5]C[5]C)(C[5a]C[5a]O[5a])(N[5]P[3,5]C)(H){1|H<1>,1|W<6>,3|C<3>,3|C<4>}	C(C[5,5]C[3,5,5]C[5]2)(H)3	112.3320	0.000	1	112.3320	0.000	1	112.3320	0.000	1	113.8177	2.125	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|O<2>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H){2|C<4>,3|C<3>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.1157	0.301	3	113.1157	0.091	3	113.1157	0.091	3	113.8177	2.125	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:N[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(CH3)	C[5](C[5,5]C[5,5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]H)(H)	C(C[5,5]C[5,5]C[5]N[5])(H)3	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(CH3){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(C[6a]C[6a]2)(C[5]C[5]H)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(H)3	115.6135	0.556	2	115.6135	0.310	2	115.6135	0.310	2	113.8177	2.125	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	111.5180	0.000	1	111.5180	0.000	1	111.5180	0.000	1	111.5180	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]H)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]H)(CH3){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.6130	0.000	1	111.6130	0.000	1	111.6130	0.000	1	111.6130	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[3,5,5]-4:C[5]-4:N[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3,5,5]C[3,5]C[3]C[5])(C[5]C[5]HH)(N[5]N[5]H)(CH3)	C[5](C[5,5]C[3,5,5]N[5]C)(C[5]C[3,5]HH)(H)2	C(C[5,5]C[3,5,5]C[5]N[5])(H)3	C[5,5](C[3,5,5]C[3,5]C[3]C[5])(C[5]C[5]HH)(N[5]N[5]H)(CH3){1|Si<4>,1|C<3>,6|H<1>}	C[5](C[5,5]C[3,5,5]N[5]C)(C[5]C[3,5]HH)(H)2{1|Si<4>,1|H<1>,1|N<3>,2|C<4>}	C(C[5,5]C[3,5,5]C[5]N[5])(H)3	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	112.6890	1.489	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5]SiH)(H)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|Si<4>,3|C<4>,7|H<1>}	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5]SiH)(H)2{1|O<1>,2|H<1>,3|C<4>}	C(C[5,5]C[3x5]C[5]2)(H)3	111.5230	0.000	1	111.5230	0.000	1	111.5230	0.000	1	112.6890	1.489	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]C[5]H)(CH3)	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]HH)(H)2	C(C[5,5]C[5,5,6]C[5]2)(H)3	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]C[5]H)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]C[5]2)(H)3	111.4220	0.000	1	111.4220	0.000	1	111.4220	0.000	1	112.6890	1.489	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5,6]HH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]2O[5])(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5,6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]2O[5])(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	114.6720	0.000	1	114.6720	0.000	1	114.6720	0.000	1	112.6890	1.489	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.3190	0.000	1	112.3190	0.000	1	112.6135	0.173	2	112.6890	1.489	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<4>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.9080	0.000	1	112.9080	0.000	1	112.6135	0.173	2	112.6890	1.489	6	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[3x5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|C<3>,2|O<2>,6|H<1>}	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5,5]HH)(H)2{1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	109.5130	0.000	1	109.5130	0.000	1	109.5130	0.000	1	110.3570	0.991	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[4,3x5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)(C[5]C[5]H)(CCHH)	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)(C[5]C[5]H)(CCHH){3|C<4>,6|H<1>}	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[5,5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	110.3570	0.991	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]HH)(H)2	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|N<3>,2|O<2>,6|H<1>}	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	110.7715	0.214	2	110.7715	0.046	2	110.7715	0.046	2	110.3570	0.991	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|O<2>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,3|O<2>}	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	111.5610	0.000	1	111.5610	0.000	1	111.5610	0.000	1	110.3570	0.991	5	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCC)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]O)(CH3){1|C<4>,6|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCC)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	109.9130	0.000	1	109.9130	0.000	1	109.9130	0.000	1	109.9130	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]2H)(C[5]N[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]2H)(C[5]C[5]HH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]2H)(C[5]N[5]O)(CH3){1|C<3>,2|C<4>,7|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]2H)(C[5]C[5]HH)(H){1|N<3>,1|O<2>,2|O<1>,3|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH){2|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]H)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]H)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO){1|C<4>,2|C<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.8940	0.000	1	112.8940	0.000	1	112.8940	0.000	1	112.8940	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	N[5,6]-3:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]N[5,6]HH)(C[5]C[5]HH)(CH3)	C[5](N[5,6]C[5,5,6]C[6])(C[5,5]C[5,5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]N[5,6]HH)(C[5]C[5]HH)(CH3){1|O<1>,3|C<4>}	C[5](N[5,6]C[5,5,6]C[6])(C[5,5]C[5,5]C[5]C)(H)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.1500	0.000	1	111.1500	0.000	1	111.1500	0.000	1	111.1500	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-2:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)2(CH3)	C[5](C[5,5]C[5,5]C[5]C)(N[5]N[5])(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)2(CH3){1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]N[5])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.0720	0.000	1	112.0720	0.000	1	112.0720	0.000	1	112.0720	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[3x5]C[5]C)(O[5]B[5,5])(H)2	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]N[3x5]C[5]C)(O[5]B[5,5])(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	112.3780	0.000	1	112.5655	0.070	2	113.0132	1.627	4	113.0132	1.627	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[3x5]C[5]C)(O[5]B[5,5])(H)2	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]N[3x5]C[5]C)(O[5]B[5,5])(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	112.7530	0.000	1	112.5655	0.070	2	113.0132	1.627	4	113.0132	1.627	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[3x5]C[5]C)(O[5]C[5,5])(H)2	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]N[3x5]C[5]C)(O[5]C[5,5])(H)2{1|B<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	114.8770	0.000	1	113.4610	4.010	2	113.0132	1.627	4	113.0132	1.627	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[3x5]C[5]C)(O[5]C[5,5])(H)2	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]N[3x5]C[5]C)(O[5]C[5,5])(H)2{1|B<4>,1|C<3>,1|O<2>,4|H<1>}	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	112.0450	0.000	1	113.4610	4.010	2	113.0132	1.627	4	113.0132	1.627	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:3:1:1:	N[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O[5]-2:H-1:H-1:	C[5,5]-4:O-3:H-1:H-1:	C[5,5](N[5,5]C[5]2Fe)(C[5]O[5]HH)2(CHHO)	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(H)2	C(C[5,5]N[5,5]C[5]2)(OFeH)(H)2	C[5,5](N[5,5]C[5]2Fe)(C[5]O[5]HH)2(CHHO){2|C<3>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(H)2{1|Fe<6>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OFeH)(H)2	113.8743	1.214	4	113.8743	1.473	4	113.8743	1.473	4	113.8743	1.473	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5,5]O)(H)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)2(CH3){1|O<1>,3|C<4>,6|H<1>}	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5,5]O)(H)2{2|H<1>,5|C<4>}	C(C[5,5]C[3x5]C[5]2)(H)3	108.1510	0.000	1	108.1510	0.000	1	108.1510	0.000	1	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[4,3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[4,5]O)(H)2	C(C[5,5]C[4,3x5]C[5]2)(H)3	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)2(CH3){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[4,5]O)(H)2{3|H<1>,4|C<4>}	C(C[5,5]C[4,3x5]C[5]2)(H)3	105.6600	0.000	1	105.6600	0.000	1	105.6600	0.000	1	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]2C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]2C[5])(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]O[5]2C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]2C)(C[5]O[5]O)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]2C[5])(H)3	111.4990	0.631	7	111.4990	0.398	7	111.4990	0.398	7	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]N[5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]N[5,6]HH)(C[5]C[5]HH)(CH3){1|O<1>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.4190	0.000	1	112.4190	0.000	1	110.9130	1.326	5	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3){1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2{2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	110.5240	0.000	2	110.5240	0.000	2	110.9130	1.326	5	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2{1|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	109.4380	0.000	1	109.4380	0.000	1	110.9130	1.326	5	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|Co<6>,1|C<3>,1|O<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.6600	0.000	1	111.6600	0.000	1	110.9130	1.326	5	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CH3){1|C<4>,1|S<4>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.9340	0.000	1	112.9340	0.000	1	112.9430	0.000	2	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)2(CH3)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)2(CH3){1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|N<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.9520	0.000	1	112.9520	0.000	1	112.9430	0.000	2	110.9222	3.571	16	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:1:1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]2C)(C[5]C[5]O)(H)2	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5](C[5,5]C[5,5]2C)(C[5]C[5]O)(H)2{3|H<1>,4|C<4>}	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	109.7005	0.298	2	109.7005	0.089	2	109.7005	0.089	2	110.6903	2.984	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(H)2{1|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	112.6700	0.000	1	112.6700	0.000	1	112.6700	0.000	1	110.6903	2.984	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO){3|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|Cl<1>,2|C<4>,4|C<3>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	108.2270	0.000	1	108.2270	0.000	1	108.2270	0.000	1	108.2270	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|Co<6>,1|C<3>,1|O<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.9880	0.230	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:P[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3)	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H){1|F<1>,1|O<2>,1|W<6>,3|C<4>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	113.9880	0.230	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3)	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H){1|Cl<1>,1|Cr<6>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	114.3070	0.000	1	114.3070	0.000	1	113.9980	0.191	2	113.9880	0.230	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3)	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H)	C(C[5,5]C[5,5]C[5]P[5])(H)3	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H){1|Cl<1>,1|Mo<6>,1|O<2>,3|C<4>}	C(C[5,5]C[5,5]C[5]P[5])(H)3	113.6890	0.000	1	113.6890	0.000	1	113.9980	0.191	2	113.9880	0.230	4	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:3:4:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CH3)2	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|O<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CH3)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	110.1370	0.000	1	110.1370	0.000	1	110.1370	0.000	1	110.1370	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[3x5]C[5]C)(C[5,5]C[5]O[5]2)(H)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5,6]C[5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5](C[5,5]C[3x5]C[5]C)(C[5,5]C[5]O[5]2)(H)2{4|H<1>,5|C<4>}	C(C[5,5]C[3x5]C[5]2)(H)3	109.6070	0.000	1	109.6070	0.000	1	109.6070	0.000	1	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5,5,6]HH)(H)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5,6]C[5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5,5,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,5]C[3x5]C[5]2)(H)3	109.5740	0.000	1	109.5740	0.000	1	110.1665	0.702	2	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[3x5]C[5]2)(H)3	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)2(CH3){1|O<1>,3|C<4>,6|H<1>}	C[5](C[5,5]C[3x5]C[5]C)(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,5]C[3x5]C[5]2)(H)3	110.7590	0.000	1	110.7590	0.000	1	110.1665	0.702	2	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[4,3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]C[4,3x5]C[5]2)(H)3	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)2(CH3){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5](C[5,5]C[4,3x5]C[5]C)(C[5]C[5,5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,5]C[4,3x5]C[5]2)(H)3	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[4,5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[4,5,5]C[4,5]C[4,6]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[4,5]HH)(H)2	C(C[5,5]C[4,5,5]C[5]2)(H)3	C[5,5](C[4,5,5]C[4,5]C[4,6]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[4,5]HH)(H)2{1|C<3>,1|H<1>,5|C<4>}	C(C[5,5]C[4,5,5]C[5]2)(H)3	113.3700	0.000	1	113.3700	0.000	1	113.3700	0.000	1	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2O)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]CC)(H)2	C(C[5,5]C[5,5,6]C[5]2)(H)3	C[5,5](C[5,5,6]C[5,6]2O)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]CC)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]C[5]2)(H)3	107.4070	0.000	1	107.4070	0.000	1	106.7695	0.813	2	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5,6]C[5,6]2O)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]HH)(H)2	C(C[5,5]C[5,5,6]C[5]2)(H)3	C[5,5](C[5,5,6]C[5,6]2O)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5,6]C[5]2)(H)3	106.1320	0.000	1	106.1320	0.000	1	106.7695	0.813	2	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,5|C<4>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	107.9980	0.000	1	107.9980	0.000	1	108.2435	0.121	2	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	108.4890	0.000	1	108.4890	0.000	1	108.2435	0.121	2	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,5]C[5,5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,5]C[5,5]C[5]C)(H)2{1|C<3>,5|H<1>,7|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	108.9420	0.040	2	109.0018	0.006	4	109.4102	0.838	5	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,5]C[5,5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,5]C[5,5]C[5]C)(H)2{2|C<3>,5|H<1>,6|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	109.0615	0.029	2	109.0018	0.006	4	109.4102	0.838	5	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5]C[5]C)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5]C[5]C)(H)2{2|C<3>,5|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.0440	0.000	1	111.0440	0.000	1	109.4102	0.838	5	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	110.8413	0.123	4	110.8413	0.015	4	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,5,6]HH)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{3|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.5190	0.000	1	111.5190	0.000	1	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	108.1000	0.000	1	108.1000	0.000	1	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]PtH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3){1|Pt<4>,1|O<2>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]PtH)(H)2{3|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.9735	0.804	2	111.9735	0.646	2	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]PtO)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(CH3){1|Pt<4>,1|O<2>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]PtO)(H)2{3|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.8085	1.138	2	111.8085	1.294	2	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]HH)(CH3){1|C<4>,1|S<4>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<4>,1|N<3>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.8100	0.000	1	111.8100	0.000	1	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(H)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HH)2(CH3){1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.3350	0.000	2	111.3350	0.000	2	111.1560	1.211	13	110.1729	2.961	27	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CHHO)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CHHO){1|C<3>,7|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	106.0710	0.000	1	109.5765	24.577	2	110.7607	16.495	3	110.7607	16.495	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CHHO)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CHHO){1|C<3>,7|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	113.0820	0.000	1	109.5765	24.577	2	110.7607	16.495	3	110.7607	16.495	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:O-2:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO){3|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,1|O<2>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(OH)(H)2	113.1290	0.000	1	113.1290	0.000	1	110.7607	16.495	3	110.7607	16.495	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CC)(H)2	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|O<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,3|C<4>}	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	110.4870	0.000	1	110.4870	0.000	1	110.4870	0.000	1	112.9186	1.524	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:N[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH){8|H<1>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	112.9186	1.524	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	N[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:N-3:H-1:H-1:	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CHHN)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CHHN){8|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	113.1457	1.001	8	113.1457	1.002	8	113.1457	1.002	8	112.9186	1.524	10	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CCHH){8|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	111.9980	1.373	2	111.9980	1.886	2	111.9980	1.886	2	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	111.7780	0.000	1	111.7780	0.000	1	110.5563	1.385	4	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	111.3480	0.000	1	110.1490	1.083	3	110.5563	1.385	4	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|O<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	109.5495	0.097	2	110.1490	1.083	3	110.5563	1.385	4	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:N-4:H-1:H-1:	C[5,5](N[3x5]C[5,5]2Pd)(C[5]C[5]HH)2(CHHN)	C[5](C[5,5]N[3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]N[3x5]C[5]2)(NPdHH)(H)2	C[5,5](N[3x5]C[5,5]2Pd)(C[5]C[5]HH)2(CHHN){2|C<4>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]C)(C[5]C[5,5]HH)(H)2{1|Pd<4>,3|C<4>,3|H<1>}	C(C[5,5]N[3x5]C[5]2)(NPdHH)(H)2	111.5625	3.087	2	111.5625	9.527	2	112.1833	5.607	4	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:N-4:H-1:H-1:	C[5,5](N[3x5]C[5,5]2Pt)(C[5]C[5]HH)2(CHHN)	C[5](C[5,5]N[3x5]C[5]C)(C[5]C[5,5]HH)(H)2	C(C[5,5]N[3x5]C[5]2)(NPtHH)(H)2	C[5,5](N[3x5]C[5,5]2Pt)(C[5]C[5]HH)2(CHHN){2|C<4>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]C)(C[5]C[5,5]HH)(H)2{1|Pt<4>,3|C<4>,3|H<1>}	C(C[5,5]N[3x5]C[5]2)(NPtHH)(H)2	112.8040	2.399	2	112.8040	5.753	2	112.1833	5.607	4	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	N[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CCHH)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5,5]N[5,5]C[5]2)(CHHN)(H)2	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CCHH){8|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	C(C[5,5]N[5,5]C[5]2)(CHHN)(H)2	114.0525	0.101	2	114.0525	0.010	2	114.0525	0.010	2	111.9216	3.609	12	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	113.8170	0.198	2	113.8177	0.020	3	113.8177	0.020	3	113.8177	0.020	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	113.8190	0.000	1	113.8177	0.020	3	113.8177	0.020	3	113.8177	0.020	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(OH)(H){2|H<1>,5|C<4>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	107.7520	0.000	1	107.7520	0.000	1	109.2280	4.357	2	109.1167	2.216	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3){2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(OH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	110.7040	0.000	1	110.7040	0.000	1	109.2280	4.357	2	109.1167	2.216	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3)	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,5]C[5,5]C[5,6]C)(C[5]C[5]HH)(OH)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,5]C[5,5]C[5,6]C[5])(H)3	108.8940	0.000	1	108.8940	0.000	1	108.8940	0.000	1	109.1167	2.216	3	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[4,5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[4,5,5]C[4,5]C[4,6]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,5]C[4,5,5]C[5]2)(H)3	C[5,5](C[4,5,5]C[4,5]C[4,6]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5,5]C[4,5,5]C[5]2)(H)3	111.5170	0.000	1	111.5170	0.000	1	111.5170	0.000	1	112.0630	0.596	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]P[5]CW)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3){1|W<6>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]P[5]CW)(CH3)(H){1|W<6>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5]C[5]2)(H)3	112.6090	0.000	1	112.6090	0.000	1	112.6090	0.000	1	112.0630	0.596	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(CH3)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,3|C<4>,6|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	113.1385	4.709	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(CH3)2	C(C[5,5]C[5,5]C[5]2)(H)3	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,5|H<1>}	C(C[5,5]C[5,5]C[5]2)(H)3	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	113.1385	4.709	2	112.7026	6.386	298	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:3:4:4:	4:4:2:4:	4:1:1:1:	C[3x5,6,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,5,6,6]-4:C[5,6,6]-4:O[5,5]-2:C[5]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[5,5,6,6]O[5,5]C[5])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)(CH3)	C[3x5,6,6](C[5,5,6,6]C[5,6]C[5]C[6])(C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[5]O[5]HH)	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[3x5,6,6]C[5,5,6,6]O[5,5]C[5])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[3x5,6,6](C[5,5,6,6]C[5,6]C[5]C[6])(C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[5]O[5]HH){2|H<1>,3|O<1>,4|C<4>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(H)3	112.9870	0.000	1	112.9870	0.000	1	112.9870	0.000	1	112.9870	0.000	1	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CH3)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|S<1>,3|C<3>,9|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(H)3	117.2440	0.000	1	117.2440	0.000	1	117.2440	0.000	1	117.2440	0.000	1	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|O<1>,4|C<3>,8|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	113.9255	0.624	2	113.9255	0.390	2	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CCHH)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|S<1>,3|C<3>,9|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CCHH)(H)2	117.2250	0.000	1	117.2250	0.000	1	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){1|H<1>,3|C<3>,4|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|O<1>,3|C<3>,9|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	116.7830	0.000	1	116.2613	0.397	3	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|O<1>,3|C<3>,9|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	115.5610	0.000	1	116.2613	0.397	3	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|S<1>,3|C<3>,9|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	116.4400	0.000	1	116.2613	0.397	3	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>,8|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	116.2830	0.274	2	116.2270	0.043	4	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[3x5,6,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:N[5,6]-3:O[5,5]-2:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH)	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6])	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[3x5,6,6](C[3x5,6]C[5,5,6]C[5,6a]C[5])(C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(O[5,5]C[5,5,6]){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>,8|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	116.1710	0.204	2	116.2270	0.043	4	115.8768	1.298	10	115.8768	1.298	10	115.7499	1.973	12	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(O[5]O[5])(CH3)	C[5,3x6](C[5,6,6]O[6,6]C[6a]O[5])(C[5,6,6]O[6,6]O[5]C)(C[6,6]C[6,6]HH)(H)	C(C[5,6,6]C[5,3x6]O[6,6]O[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(O[5]O[5])(CH3){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,3x6](C[5,6,6]O[6,6]C[6a]O[5])(C[5,6,6]O[6,6]O[5]C)(C[6,6]C[6,6]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5,6,6]C[5,3x6]O[6,6]O[5])(H)3	118.9050	0.000	1	118.9050	0.000	1	118.9050	0.000	1	118.9050	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:2:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]C[3x6])(O[5]O[5])(CH3)	C[5,3x6](C[5,6,6]O[6,6]O[5]C)2(C[6,6]C[6,6]HH)(CH3)	C(C[5,6,6]C[5,3x6]O[6,6]O[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]C[3x6])(O[5]O[5])(CH3){1|O<2>,2|H<1>,3|C<4>}	C[5,3x6](C[5,6,6]O[6,6]O[5]C)2(C[6,6]C[6,6]HH)(CH3){1|C<4>,2|H<1>}	C(C[5,6,6]C[5,3x6]O[6,6]O[5])(H)3	119.7095	0.346	2	119.7095	0.120	2	119.7095	0.120	2	119.7095	0.120	2	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:3:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,4|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	117.0780	0.000	1	117.0540	0.003	3	117.0540	0.003	3	117.0540	0.003	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:3:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|W<6>,4|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	117.0900	0.000	1	117.0540	0.003	3	117.0540	0.003	3	117.0540	0.003	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:3:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(O[6,6]P[3x6])(C[5]C[5]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,4|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	116.9940	0.000	1	117.0540	0.003	3	117.0540	0.003	3	117.0540	0.003	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[4x6])(C[5]C[5]HH)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]O[6,6]C[5]C)(C[6,6]C[3x6]H)(H)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[4x6])(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]O[6,6]C[5]C)(C[6,6]C[3x6]H)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	115.0110	0.311	2	115.0110	0.097	2	115.0110	0.097	2	115.0110	0.097	2	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:H-1:	C[5,6,6]-4:Cl-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(C[5]C[5]HO)(CClHH)	C[5,3x6](C[5,6,6]C[6,6]C[5]O)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]HO)(H)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(Cl)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(C[5]C[5]HO)(CClHH){1|C<3>,3|O<2>,4|H<1>}	C[5,3x6](C[5,6,6]C[6,6]C[5]O)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]HO)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(Cl)(H)2	114.5080	0.000	1	114.5080	0.000	1	114.5080	0.000	1	114.5080	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:3:2:4:	4:4:3:1:	4:3:1:1:	C[5,3x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]O)(O[5]C[5])(CCHH)	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[6,6]C[3x6]H)(H)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]O)(O[5]C[5])(CCHH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[6,6]C[3x6]H)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	116.2320	0.000	1	116.2320	0.000	1	116.2320	0.000	1	116.2320	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:3:4:4:	4:4:4:2:	4:4:1:1:	C[5,3x6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]O)(C[5]C[5]HH)(CC[5]HH)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)2(C[6,6]C[6,6]CC)(OC[5])	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]O)(C[5]C[5]HH)(CC[5]HH){1|H<1>,2|C<3>,5|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)2(C[6,6]C[6,6]CC)(OC[5]){2|C<4>,2|O<1>,5|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	120.4960	0.000	1	120.4960	0.000	1	120.4960	0.000	1	120.4960	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:2:4:	4:4:3:2:	4:1:1:1:	C[5,3x6]-4:C[5,6,6]-4:O[5]-2:C-4:	C[3x5,6,6]-4:C[5,6,6]-4:C[6,6]-3:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[3x5,6,6]C[6,6]O)(C[5,6,6]C[5,3x6]O[5]O)(O[5]C[5,5])(CH3)	C[5,3x6](C[3x5,6,6]C[3x5,6,6]C[5,5]C[5])(C[5,6,6]C[5,6,6]O[5]C)(C[6,6]C[6,6]C)(OH)	C(C[5,6,6]C[5,3x6]C[5,6,6]O[5])(H)3	C[5,6,6](C[5,3x6]C[3x5,6,6]C[6,6]O)(C[5,6,6]C[5,3x6]O[5]O)(O[5]C[5,5])(CH3){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C[5,3x6](C[3x5,6,6]C[3x5,6,6]C[5,5]C[5])(C[5,6,6]C[5,6,6]O[5]C)(C[6,6]C[6,6]C)(OH){1|O<1>,2|C<3>,3|C<4>,4|O<2>}	C(C[5,6,6]C[5,3x6]C[5,6,6]O[5])(H)3	115.6790	0.000	1	115.6790	0.000	1	115.6790	0.000	1	115.6790	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:2:4:	4:4:4:3:	4:1:1:1:	C[5,3x6]-4:C[3x6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:N[5]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[6,6]2N[5])(C[3x6]C[6,6]2H)(O[5]C[5])(CH3)	C[5,3x6](C[5,6,6]C[3x6]O[5]C)(C[6,6]C[3x6]HH)2(N[5]C[5]H)	C(C[5,6,6]C[5,3x6]C[3x6]O[5])(H)3	C[5,6,6](C[5,3x6]C[6,6]2N[5])(C[3x6]C[6,6]2H)(O[5]C[5])(CH3){1|O<1>,2|C<4>,9|H<1>}	C[5,3x6](C[5,6,6]C[3x6]O[5]C)(C[6,6]C[3x6]HH)2(N[5]C[5]H){1|O<1>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,3x6]C[3x6]O[5])(H)3	115.8610	0.000	1	115.8610	0.000	1	115.8610	0.000	1	115.8610	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:Cl-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]Cl)(C[6,6]C[3x6]HH)(C[5]C[5]H)(CH3)	C[5,3x6](C[5,6,6]C[3x6]C[5]O)(C[5,6,6]C[6,6]C[5]C)(C[6,6]C[6,6]O)(Cl)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]Cl)(C[6,6]C[3x6]HH)(C[5]C[5]H)(CH3){1|C<4>,2|O<2>,3|C<3>}	C[5,3x6](C[5,6,6]C[3x6]C[5]O)(C[5,6,6]C[6,6]C[5]C)(C[6,6]C[6,6]O)(Cl){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	115.7095	0.053	2	115.7095	0.003	2	115.7095	0.003	2	115.7095	0.003	2	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:3:4:	4:4:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHH)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHO)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|C<4>,1|O<1>,8|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHO)(H)2	124.6450	0.000	1	124.6450	0.000	1	124.6450	0.000	1	124.6450	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:3:4:	4:4:2:1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C-4:O-2:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHH)(OH)(H)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO){1|O<1>,2|C<4>,4|H<1>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|C<4>,1|O<1>,8|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHH)(OH)(H)	123.7957	1.473	3	123.7957	2.169	3	123.7957	2.169	3	123.7957	2.169	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:C[3x6]-4:C[5]-3:C-4:	C[4x6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[4x6]C[5,6]H)(C[3x6]C[6,6]O[6,6]O)(C[5]O[5]O)(CH3)	C[5,3x6](C[4x6]C[6,6a]C[6,6]2)(C[5,6,6]C[3x6]C[5]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(H)3	C[5,6,6](C[5,3x6]C[4x6]C[5,6]H)(C[3x6]C[6,6]O[6,6]O)(C[5]O[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,3x6](C[4x6]C[6,6a]C[6,6]2)(C[5,6,6]C[3x6]C[5]C)(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>,6|H<1>}	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(H)3	113.4630	0.000	1	114.1045	0.823	2	114.1045	0.823	2	113.7892	0.410	4	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:C[3x6]-4:C[5]-3:C-4:	C[4x6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[4x6]C[5,6]H)(C[3x6]C[6,6]O[6,6]O)(C[5]O[5]O)(CH3)	C[5,3x6](C[4x6]C[6,6a]C[6,6]2)(C[5,6,6]C[3x6]C[5]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(H)3	C[5,6,6](C[5,3x6]C[4x6]C[5,6]H)(C[3x6]C[6,6]O[6,6]O)(C[5]O[5]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,3x6](C[4x6]C[6,6a]C[6,6]2)(C[5,6,6]C[3x6]C[5]C)(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>,6|H<1>}	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(H)3	114.7460	0.000	1	114.1045	0.823	2	114.1045	0.823	2	113.7892	0.410	4	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:C[3x6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:C[4x6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[4x6]C[5,6]H)(C[3x6]C[6,6]O[6,6]O)(C[5]O[5]O)(CH3)	C[5,3x6](C[5,6,6]C[3x6]C[5]C)(C[5,6]C[6]O[5]H)(C[4x6]C[6,6]3)(H)	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(H)3	C[5,6,6](C[5,3x6]C[4x6]C[5,6]H)(C[3x6]C[6,6]O[6,6]O)(C[5]O[5]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,3x6](C[5,6,6]C[3x6]C[5]C)(C[5,6]C[6]O[5]H)(C[4x6]C[6,6]3)(H){1|C<3>,1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(H)3	113.4740	0.096	2	113.4740	0.009	2	113.4740	0.009	2	113.7892	0.410	4	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3){1|Cr<6>,1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	115.8760	0.000	1	116.0513	0.054	3	116.0513	0.054	3	116.0513	0.054	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3){1|H<1>,1|W<6>,2|C<3>,2|O<2>,3|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	116.3150	0.000	1	116.0513	0.054	3	116.0513	0.054	3	116.0513	0.054	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]P[3x6]C[6a]H)(C[5]C[5]C)(CH3){1|Mo<6>,1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]O[6,6]C[5]C)(C[6,6]O[6,6]CH)(CH3){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	115.9630	0.000	1	116.0513	0.054	3	116.0513	0.054	3	116.0513	0.054	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,3x6]-4:C[3x6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[4x6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,3x6]C[4x6]C[5]C[6])(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH)	C[5,3x6](C[5,6,6]C[3x6]C[5]C)(C[4x6]C[6,6]2C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(CH3)(H)2	C[5,6,6](C[5,3x6]C[4x6]C[5]C[6])(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,3|C<4>,6|H<1>}	C[5,3x6](C[5,6,6]C[3x6]C[5]C)(C[4x6]C[6,6]2C[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,2|C<2>,3|C<4>,7|H<1>}	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(CH3)(H)2	115.0870	0.000	1	115.0870	0.000	1	115.0870	0.000	1	115.0870	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-3:C[5,6,6]-4:O[6,6]-2:C[5]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3)	C[5,3x6](C[5,6,6]C[5,6,6]C[5])(C[5,6,6]C[6,6]C[5]C)(O[6,6]N[6,6])(C[5]O[5]HH)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,3x6](C[5,6,6]C[5,6,6]C[5])(C[5,6,6]C[6,6]C[5]C)(O[6,6]N[6,6])(C[5]O[5]HH){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	111.0425	0.527	2	111.0425	0.278	2	110.8827	0.215	3	110.8827	0.215	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-3:C[5,6,6]-4:O[6,6]-2:C[5]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3)	C[5,3x6](C[5,6,6]C[5,6,6]C[5])(C[5,6,6]C[6,6]C[5]C)(O[6,6]O[6,6])(C[5]O[5]HH)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5,3x6](C[5,6,6]C[5,6,6]C[5])(C[5,6,6]C[6,6]C[5]C)(O[6,6]O[6,6])(C[5]O[5]HH){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	110.5630	0.000	1	110.5630	0.000	1	110.8827	0.215	3	110.8827	0.215	3	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,3x6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3)	C[5,3x6](C[5,6,6]C[5,6,6]C[5]C)(C[5,6,6]C[6,6]O[5]O)(C[6,6]C[6,6]O)(CH3)	C(C[5,6,6]C[5,3x6]C[5,6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[5,3x6](C[5,6,6]C[5,6,6]C[5]C)(C[5,6,6]C[6,6]O[5]O)(C[6,6]C[6,6]O)(CH3){2|C<4>,2|O<2>,5|H<1>}	C(C[5,6,6]C[5,3x6]C[5,6,6]C[5])(H)3	115.7310	0.000	1	115.7310	0.000	1	115.7310	0.000	1	115.7310	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,3x6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3)	C[5,3x6](C[5,6,6]C[6,6]C[5]C)2(C[6,6]C[6,6]CC)(OC[5])	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C[5,3x6](C[5,6,6]C[6,6]C[5]C)2(C[6,6]C[6,6]CC)(OC[5]){2|C<4>,2|O<1>,5|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	116.6884	13.341	32	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:3:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-3:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6,6a])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6,6a]){2|C<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	117.3430	0.000	1	117.4285	0.015	2	117.3960	0.244	4	117.3960	0.244	4	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:3:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-3:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6,6a])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6,6a]){2|C<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	117.5140	0.000	1	117.4285	0.015	2	117.3960	0.244	4	117.3960	0.244	4	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:3:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-3:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|C<3>,2|H<1>,4|C<4>}	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6]){1|O<2>,2|O<1>,3|H<1>,5|C<4>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	117.9610	0.000	1	117.3635	0.714	2	117.3960	0.244	4	117.3960	0.244	4	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:3:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-3:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|C<3>,2|H<1>,4|C<4>}	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6])(O[6]C[6]){2|O<1>,4|C<4>,5|H<1>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	116.7660	0.000	1	117.3635	0.714	2	117.3960	0.244	4	117.3960	0.244	4	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:4:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[3,3x6]-4:C[5,6,6]-4:C[5,6,6]-4:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[3,3x6]C[5,6,6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[3,3x6]C[3,6,6]C[6]O[3])(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(O[6]C[6,6a])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[3,3x6]C[5,6,6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[5,4x6](C[3,3x6]C[3,6,6]C[6]O[3])(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(O[6]C[6,6a]){2|C<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	116.8115	0.879	2	116.8115	0.773	2	116.8115	0.773	2	116.6216	3.624	5	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:4:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-4:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6]H)(O[6]C[6,6a])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|C<3>,3|H<1>,4|C<4>}	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6]H)(O[6]C[6,6a]){1|N<3>,2|C<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	119.2840	0.000	1	116.4950	6.801	3	116.4950	6.801	3	116.6216	3.624	5	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:3:2:4:	4:4:4:2:	4:3:1:1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-4:O[6]-2:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6]H)(O[6]C[6,6a])	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|C<3>,3|H<1>,4|C<4>}	C[5,4x6](C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]C)(C[3x6]C[6,6]C[6]H)(O[6]C[6,6a]){1|O<2>,2|C<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	115.1005	1.391	2	116.4950	6.801	3	116.4950	6.801	3	116.6216	3.624	5	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:4:2:4:	3:4:4:4:	4:4:1:1:	C[5,4x6]-4:C[3x6]-4:O[5]-2:C-4:	C[5,6,6a]-3:C[5,6,6]-4:C[5x6]-4:C[6]-4:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,4x6]C[5,6,6a]C[5x6]C[6])(C[3x6]C[6,6]2O)(O[5]C[5,6a])(CCHH)	C[5,4x6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6,6]C[3x6]O[5]C)(C[5x6]C[6,6]3)(C[6]C[6]HH)	C(C[5,6,6]C[5,4x6]C[3x6]O[5])(CCHH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6a]C[5x6]C[6])(C[3x6]C[6,6]2O)(O[5]C[5,6a])(CCHH){3|C<4>,4|C<3>,4|H<1>}	C[5,4x6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6,6]C[3x6]O[5]C)(C[5x6]C[6,6]3)(C[6]C[6]HH){1|N<3>,1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C(C[5,6,6]C[5,4x6]C[3x6]O[5])(CCHH)(H)2	118.3370	0.000	1	118.3370	0.000	1	118.3370	0.000	1	118.3370	0.000	1	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,4x6]	C	4:4:3:4:	4:4:4:4:	4:4:2:1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[3x6]-4:C[6]-4:	C[5,6,6]-4:C-4:O-2:H-1:	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]C[6])(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO)	C[5,4x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[3x6]C[6,6]N[6]O)(C[6]C[6]HH)	C(C[5,6,6]C[5,4x6]C[6,6]C[5])(CCHH)(OH)(H)	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]C[6])(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO){1|N<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,4x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[3x6]C[6,6]N[6]O)(C[6]C[6]HH){10|H<1>,1|O<1>,3|C<4>}	C(C[5,6,6]C[5,4x6]C[6,6]C[5])(CCHH)(OH)(H)	118.7210	0.000	1	118.7210	0.000	1	118.7210	0.000	1	118.7210	0.000	1	117.2500	2.063	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,3x6]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,3x6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,3x6]-4:C[5,6,6]-4:C[5,6,6]-4:C[5]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,3x6]C[5,6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5,6]HH)(CH3)	C[5,5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[5]O[5]HH)	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,5,3x6]C[5,3x6]C[5,6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5,6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[5,5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[5]O[5]HH){1|O<2>,2|O<1>,3|C<4>,8|H<1>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	118.2303	0.212	3	118.2303	0.045	3	118.2303	0.045	3	118.2303	0.045	3	115.7594	4.077	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,3x6]	C	4:4:3:4:	3:4:4:3:	4:4:1:1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6,6]-3:C[5,6,6]-4:C[5,6,6]-4:C[5,6a]-3:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,6,6]2C[5,6a])(C[6,6]C[3x6]HH)(C[5]N[5]O)(CCHH)	C[5,5,3x6](C[5,6,6]C[5,6,6]N[5])(C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]N[5]H)(C[5,6a]C[5,6a]C[6a])	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(CH3)(H)2	C[5,6,6](C[5,5,3x6]C[5,6,6]2C[5,6a])(C[6,6]C[3x6]HH)(C[5]N[5]O)(CCHH){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	C[5,5,3x6](C[5,6,6]C[5,6,6]N[5])(C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]N[5]H)(C[5,6a]C[5,6a]C[6a]){1|O<1>,2|C<3>,2|C<4>,2|S<2>,5|H<1>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(CH3)(H)2	116.1580	0.000	1	116.1580	0.000	1	116.1580	0.000	1	116.1580	0.000	1	115.7594	4.077	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,3x6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,3x6]-4:C[5,5,6,6]-4:C[5,6,6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5,5,3x6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]C[6])(C[5,5,6,6]N[5,5,6,6]C[6,6]O)(C[5,6,6]C[5,6]C[6]C)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,4|C<4>}	C[5,5,3x6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]C[6])(C[5,5,6,6]N[5,5,6,6]C[6,6]O)(C[5,6,6]C[5,6]C[6]C)(H){1|C<3>,1|O<2>,3|C<4>,9|H<1>}	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	113.1995	0.598	2	113.5383	0.272	4	113.5383	0.272	4	114.2140	2.487	5	115.7594	4.077	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,3x6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,3x6]-4:C[5,5,6,6]-4:C[5,6,6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5,5,3x6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]C[6])(C[5,5,6,6]N[5,5,6,6]C[6,6]O)(C[5,6,6]C[5,6]C[6]C)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3){1|O<2>,2|H<1>,4|C<4>}	C[5,5,3x6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]C[6])(C[5,5,6,6]N[5,5,6,6]C[6,6]O)(C[5,6,6]C[5,6]C[6]C)(H){10|H<1>,4|C<4>}	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	113.8770	0.000	2	113.5383	0.272	4	113.5383	0.272	4	114.2140	2.487	5	115.7594	4.077	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,3x6]-4:C[5,5,6,6]-4:C[5,6,6]-4:O-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(CH3)	C[5,5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]C)(O)	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(CH3){2|C<4>,2|H<1>,4|C<3>}	C[5,5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]C)(O){1|C<3>,2|C<4>,3|O<1>,8|H<1>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	116.9170	0.000	1	116.9170	0.000	1	116.9170	0.000	1	114.2140	2.487	5	115.7594	4.077	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,3x6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,3x6]-4:C[5,5,6,6]-4:C[5,6,6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3)	C[5,5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]C)(OH)	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C[5,5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]C)(OH){1|C<3>,3|C<4>,3|O<1>,8|H<1>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	115.7170	0.559	2	115.7170	0.312	2	115.7170	0.312	2	115.7170	0.312	2	115.7594	4.077	11	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:O[5,6]-2:C[6]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[5,5]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]H)(O[5,6]C[5,5,6])(C[6]C[6,6]HH)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6,6]C[5,6]O)(C[5,6,6]O[5,6]C[6]C)(C[5,5]C[5,5,6]HH)(H)	C(C[5,6,6]C[5,5,6,6]O[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]H)(O[5,6]C[5,5,6])(C[6]C[6,6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6,6]C[5,6]O)(C[5,6,6]O[5,6]C[6]C)(C[5,5]C[5,5,6]HH)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5,6,6]C[5,5,6,6]O[5,6]C[6])(H)3	113.0500	1.146	4	113.0500	1.312	4	113.0500	1.312	4	113.0500	1.312	4	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:3:3:4:	4:2:4:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6]-3:C[6]-3:C-4:	C[5,6,6]-4:O[5,5]-2:C[5,6]-4:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6])(C[6]C[6]H)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6,6]C[6]C)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]HH)(C[6]C[6]Cl2)	C(C[5,6,6]C[5,5,6,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6])(C[6]C[6]H)(CH3){2|Cl<1>,1|C<3>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6,6]C[6]C)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]HH)(C[6]C[6]Cl2){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6,6]C[6])(H)3	116.6030	0.000	1	116.6030	0.000	1	116.6030	0.000	1	116.6030	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:3:3:4:	4:3:4:3:	4:3:3:1:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C-4:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-4:N[5]-3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(CC[6a]2H)	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(N[5]C[5,6a]C)	C(C[5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)2(H)	C[5,6,6](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(CC[6a]2H){11|C<3>}	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(N[5]C[5,6a]C){10|C<3>}	C(C[5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)2(H)	112.4970	0.000	1	112.4970	0.000	1	112.4970	0.000	1	112.4970	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:3:4:4:	4:2:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6,6]-4:O[5,5]-2:O[5,6]-2:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(C[6]C[6]HH)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)(CH3){2|C<4>,5|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	117.5440	0.000	1	117.5440	0.000	1	117.5440	0.000	1	117.5440	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:3:4:4:	4:4:4:3:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5]C[5,6]C[6])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HO)(C[6]C[6]H)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5]C[5,6]C[6])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,7|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HO)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:3:4:	4:2:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6,6]-4:O[5,5]-2:C[5,6]-3:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]C[6]HO)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[6]C[6]HO){1|C<4>,1|O<1>,6|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	113.9660	0.000	1	113.9660	0.000	1	113.9660	0.000	1	113.9660	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:3:4:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[5,5]-2:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3)	C[5,5,6,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[6]C[6]BrH)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3){1|Br<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,5,6,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[6]C[6]BrH){1|C<3>,1|C<4>,2|O<2>,6|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	118.6770	0.000	1	117.7865	1.586	2	117.7865	1.586	2	117.7865	1.586	2	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:3:4:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[5,5]-2:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3)	C[5,5,6,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[6]C[6]BrH)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3){1|Br<1>,1|O<2>,2|C<4>,5|H<1>}	C[5,5,6,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,6,6]C[5,6]C[6]C)(O[5,5]C[5,5,6])(C[6]C[6]BrH){1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	116.8960	0.000	1	117.7865	1.586	2	117.7865	1.586	2	117.7865	1.586	2	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[3x5,6]C[5,5]H)(C[6]C[6]O)(CH3)	C[5,5,6,6](C[5,5,6]C[3x5,6]C[6]O)(C[5,6,6]C[5,5,6]C[6]C)(C[5,6]C[5,6]HH)(H)	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[3x5,6]C[5,5]H)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[5,5,6,6](C[5,5,6]C[3x5,6]C[6]O)(C[5,6,6]C[5,5,6]C[6]C)(C[5,6]C[5,6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<1>}	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	114.0500	0.000	1	114.0500	0.000	1	114.0500	0.000	1	114.0500	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:2:2:3:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:O[5,5]-2:O[5,6]-2:C[6]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,5,6]C[3x5,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,5,6,6](C[5,6,6]C[5,5,6]C[6]C)(O[5,5]C[3x5,6])(O[5,6]C[5,5,6])(C[6]C[6]H)	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,5,6]C[3x5,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,6,6]C[5,5,6]C[6]C)(O[5,5]C[3x5,6])(O[5,6]C[5,5,6])(C[6]C[6]H){3|H<1>,6|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	111.8430	0.498	2	111.8430	0.248	2	111.8430	0.248	2	111.8430	0.248	2	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[5,5]-2:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,5,6]HH)(CH3)	C[5,5,6,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,6,6]C[5,6]2C)(O[5,5]C[5,5,6])(C[6]C[6]BrH)	C(C[5,6,6]C[5,5,6,6]C[5,6]2)(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,5,6]HH)(CH3){1|Br<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,5,6,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,6,6]C[5,6]2C)(O[5,5]C[5,5,6])(C[6]C[6]BrH){1|C<3>,1|O<2>,2|C<4>,7|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]2)(H)3	116.7315	0.500	2	116.7315	0.250	2	116.7315	0.250	2	115.2485	3.033	4	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O[5,6]-2:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HO)(CH3)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]C)(O[5,6]C[5,6])(CH3)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HO)(CH3){1|C<3>,1|H<1>,3|C<4>}	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]H)(C[5,6,6]C[5,6]C[6]C)(O[5,6]C[5,6])(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	115.2485	3.033	4	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,5]-4:O[5,6]-2:C[6]-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HS)(C[6]C[6]HO)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5,5]C[5,5,6]CC)(O[5,6]C[5,6])(C[6]C[6]HH)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HS)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5,5]C[5,5,6]CC)(O[5,6]C[5,6])(C[6]C[6]HH){1|C<4>,1|O<1>,1|S<2>,2|O<2>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	113.6050	0.000	1	113.6050	0.000	1	113.6050	0.000	1	115.2485	3.033	4	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C[6,6]-3:C[5]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[5])(C[5,6,6]C[6]2O[5])(C[6]C[6]HO)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5,6]C[5]C[6]O[5])(C[6,6]C[6,6]C)(C[5]O[5]O)	C(C[5,6,6]C[5,5,6,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[5])(C[5,6,6]C[6]2O[5])(C[6]C[6]HO)(CH3){1|O<1>,2|O<2>,3|C<3>,3|C<4>,3|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5,6]C[5]C[6]O[5])(C[6,6]C[6,6]C)(C[5]O[5]O){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,6,6]C[6])(H)3	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[5,5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,5,6,6](C[5,6,6]C[3,6]C[5,6]H)(C[5,6,6]C[5,6]C[6,6]C)(C[5,5]C[5,5,6]HH)(OH)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,5|C<4>,5|H<1>}	C[5,5,6,6](C[5,6,6]C[3,6]C[5,6]H)(C[5,6,6]C[5,6]C[6,6]C)(C[5,5]C[5,5,6]HH)(OH){2|O<2>,4|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	108.7015	0.262	2	108.7015	0.069	2	108.7210	0.615	5	108.7210	0.615	5	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[5,5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]H)(C[5,5]C[5,5,6]HH)(OC)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,5|C<4>,5|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]H)(C[5,5]C[5,5,6]HH)(OC){2|O<2>,4|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	109.8520	0.000	1	109.8520	0.000	1	108.7210	0.615	5	108.7210	0.615	5	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[5,5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]HH)(OC)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]O)(C[5,5]C[5,5,6]HH)(OC){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	108.1750	0.717	2	108.1750	0.514	2	108.7210	0.615	5	108.7210	0.615	5	113.1040	9.381	24	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]S)(C[6]C[6]O)(CH3)	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]S)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(H){1|O<1>,1|S<3>,2|C<3>,2|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3)	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH){1|O<1>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	113.6780	0.000	1	113.6780	0.000	1	113.2690	0.335	2	113.2690	0.335	2	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:3:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3)	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CC[6a]HH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CC[6a]HH){1|O<1>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	112.8600	0.000	1	112.8600	0.000	1	113.2690	0.335	2	113.2690	0.335	2	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-3:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5,5]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[3x5,6]C[5,5]H)(C[6]C[6]O)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,6,6]C[5,5,6,6]C[6]C)(C[5,5]C[5,5]C[5]H)(H)	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[3x5,6]C[5,5]H)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5,6,6]C[5,5,6,6]C[6]C)(C[5,5]C[5,5]C[5]H)(H){2|C<4>,2|O<1>,2|O<2>,3|C<3>,5|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:2:4:3:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:O[5,6]-2:C[5]-4:C[5]-3:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,5,6]O[5,6]C[5]2)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]H)(CCHH)	C[5,5,6](C[5,6,6]C[5,6]C[6,6]C)(O[5,6]C[5,6])(C[5]C[5]HH)(C[5]C[5]O)	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CCHH)(H)2	C[5,6,6](C[5,5,6]O[5,6]C[5]2)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]H)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C[5,5,6](C[5,6,6]C[5,6]C[6,6]C)(O[5,6]C[5,6])(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,2|C<4>,7|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CCHH)(H)2	112.1800	0.000	1	112.1800	0.000	1	112.1800	0.000	1	112.1800	0.000	1	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[3,5,6]-4:C[5,5,6]-4:C[6,6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:O[5,6]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[3,5,6]C[5,5,6,6]C[3]O[3])(C[5,5,6]C[3x5,6]O[5,6]O)(C[6,6]C[4x6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]O[5,6]C[5])(C[5,6,6]C[3,5,6]C[6,6]C)(O[5,6]C[5,6,6])(OH)	C(C[5,6,6]C[3,5,6]C[5,5,6]C[6,6])(H)3	C[5,6,6](C[3,5,6]C[5,5,6,6]C[3]O[3])(C[5,5,6]C[3x5,6]O[5,6]O)(C[6,6]C[4x6]HH)(CH3){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6,6]O[5,6]C[5])(C[5,6,6]C[3,5,6]C[6,6]C)(O[5,6]C[5,6,6])(OH){1|C<3>,2|O<2>,3|H<1>,5|C<4>}	C(C[5,6,6]C[3,5,6]C[5,5,6]C[6,6])(H)3	114.8847	0.205	4	114.8847	0.042	4	114.8847	0.042	4	114.8847	0.042	4	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:N[5,5]-3:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6]C[5,6]HH)(C[6,6]C[6,6]HO)(CCHH)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6,6]C[5,6]C[6,6]C)(N[5,5]C[5,6]C[5])(H)	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CH3)(H)2	C[5,6,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6]C[5,6]HH)(C[6,6]C[6,6]HO)(CCHH){1|O<2>,2|C<3>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6,6]C[5,6]C[6,6]C)(N[5,5]C[5,6]C[5])(H){1|N<3>,2|C<3>,2|C<4>,2|O<2>,8|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CH3)(H)2	114.8965	0.176	2	114.8965	0.031	2	114.8965	0.031	2	114.8965	0.031	2	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C[6,6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5]HO)(OH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3){3|H<1>,4|C<4>,4|O<2>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5]HO)(OH){2|H<1>,3|O<2>,5|C<4>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	115.9330	0.000	1	115.5047	1.191	3	115.5047	1.191	3	115.5047	1.191	3	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C[6,6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5]HO)(OH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3){3|H<1>,4|C<4>,4|O<2>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5]HO)(OH){2|O<2>,3|H<1>,5|C<4>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	114.2640	0.000	1	115.5047	1.191	3	115.5047	1.191	3	115.5047	1.191	3	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C[6,6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5]HO)(OH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3){3|O<2>,4|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5]HO)(OH){2|H<1>,3|O<2>,5|C<4>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	116.3170	0.000	1	115.5047	1.191	3	115.5047	1.191	3	115.5047	1.191	3	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,5,6]-4:C[6]-4:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,5,6]C[3x5,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,5,6]C[3x5,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[5,5,6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,5,6]C[6])(H)3	115.6010	0.434	2	115.6010	0.188	2	115.6010	0.188	2	115.6010	0.188	2	114.4262	2.024	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	3:3:4:1:	4:3:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:H-1:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]2H)(CC[6a]HH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]2C)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]2H)(CC[6a]HH){8|C<3>}	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]2C)(H){8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	110.0840	0.000	1	110.0840	0.000	1	110.0840	0.000	1	110.0840	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	3:3:4:1:	4:4:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:H-1:	C[5,6,6]-4:Si-4:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2H)(CSiHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiCCO)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2H)(CSiHH){8|C<3>}	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(H){8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiCCO)(H)2	110.0300	0.000	1	110.0300	0.000	1	110.0300	0.000	1	110.0300	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	3:3:4:2:	4:3:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2O)(CC[6a]HH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(OC)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2O)(CC[6a]HH){8|C<3>}	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(OC){8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	109.9270	0.000	1	109.9270	0.000	1	110.5573	0.203	4	110.5573	0.203	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	3:3:4:2:	4:3:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:O-2:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(CC[6a]HH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(OC)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2O)(CC[6a]HH){8|C<3>}	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(OC){8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	110.7673	0.198	3	110.7673	0.039	3	110.5573	0.203	4	110.5573	0.203	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	3:3:4:3:	4:4:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C[6a]-3:	C[5,6,6]-4:Si-4:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C[6a])(CSiHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(C[6a]C[6a]2)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiCCO)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C[6a])(CSiHH){10|C<3>}	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(C[6a]C[6a]2){10|C<3>,1|H<1>,1|O<2>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiCCO)(H)2	112.3350	0.000	1	112.3350	0.000	1	112.3350	0.000	1	112.3350	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	3:3:4:4:	4:3:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(CCHH)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(CCHH)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(CCHH){8|C<3>}	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(CCHH){8|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	111.9485	0.047	2	111.9485	0.002	2	111.9485	0.002	2	111.9485	0.002	2	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	3:3:4:4:	4:3:3:1:	4:4:1:1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C[5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:H-1:	C[5,6,6]-4:Si-4:H-1:H-1:	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2H)(CSiHH)	C[5,6,6](C[5,6,6]C[5,6,6a]2C)(C[5,6,6]C[5,6,6]2)2(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiC[6a]CC)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2H)(CSiHH){2|C<4>,6|C<3>}	C[5,6,6](C[5,6,6]C[5,6,6a]2C)(C[5,6,6]C[5,6,6]2)2(H){4|C<4>,6|C<3>}	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(SiC[6a]CC)(H)2	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:3:4:4:	4:4:2:1:	4:4:1:1:	C[5,6,6]-4:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6,6]-4:C[6,6]-4:O[5]-2:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CCHH)	C[5,6,6](C[5,6,6]C[6,6a]C[5,6]C)(C[6,6]C[6]N[6]H)(O[5]C[5])(H)	C(C[5,6,6]C[5,6,6]C[6,6a]C[5,6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CCHH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,6,6](C[5,6,6]C[6,6a]C[5,6]C)(C[6,6]C[6]N[6]H)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[6,6a]C[5,6])(CN[5]HH)(H)2	110.6530	0.000	1	110.6530	0.000	1	110.6530	0.000	1	110.6530	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:3:4:4:	4:4:3:1:	4:3:1:1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:C-4:	C[5,6,6]-4:C[3x6]-4:N[5]-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH)	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]2H)(N[5]C[5,6a]H)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]2H)(N[5]C[5,6a]H)(H){1|H<1>,2|O<2>,5|C<3>}	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:3:4:4:	4:4:3:1:	4:4:1:1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:C-4:	C[5,6,6]-4:C[3x6]-4:N[5]-3:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH)	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]O[6,6]H)(N[5]C[5,6a]C)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]O[6,6]H)(N[5]C[5,6a]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CN[5]HH)(H)2	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:3:4:4:	4:4:3:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-3:C[6,6]-4:C-4:	C[3,5,6]-4:C[5,6,6]-4:C[6]-3:C[6]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[3,5,6]C[6]2)(C[5,6]C[3,5,6]O)(C[6,6]C[6,6]HO)(CH3)	C[5,6,6](C[3,5,6]C[3,5,6]C[3,6,6]C[6a])(C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]H)2	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[3,5,6]C[6]2)(C[5,6]C[3,5,6]O)(C[6,6]C[6,6]HO)(CH3){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5,6,6](C[3,5,6]C[3,5,6]C[3,6,6]C[6a])(C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]H)2{1|C<4>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:3:4:4:	4:4:4:1:	4:3:1:1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:C-4:	C[5,6,6]-4:C[3x6]-4:C[5]-4:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH)	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]O[6,6]H)(C[5]C[5,6a]HH)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]O[6,6]H)(C[5]C[5,6a]HH)(H){1|H<1>,5|C<3>}	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	113.8430	0.000	1	113.8430	0.000	1	113.8430	0.000	1	113.8430	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[4,6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[6,6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5,5])(CH3)	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5,5])(H)	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(H)3	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5,5])(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5,5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(H)3	111.9710	0.000	1	111.9710	0.000	1	113.1057	0.301	10	113.1057	0.301	10	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[4,6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[6,6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5])(CH3)	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5])(H)	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(H)3	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5])(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5])(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(H)3	113.1520	0.157	2	113.2318	0.160	9	113.1057	0.301	10	113.1057	0.301	10	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[4,6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[6,6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5])(CH3)	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5])(H)	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(H)3	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5])(CH3){4|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5])(H){2|H<1>,3|C<4>}	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(H)3	113.2546	0.454	7	113.2318	0.160	9	113.1057	0.301	10	113.1057	0.301	10	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,6,6]-4:C[4,6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[6,6]-4:O[5]-2:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5,5])(CCHH)	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5,5])(H)	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5,5])(CCHH){1|C<3>,1|N<4>,3|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[4,6,6]O[5]C)(C[6,6]C[4,6,6]HH)(O[5]B[5,5])(H){1|C<3>,1|N<4>,2|C<4>,2|H<1>}	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(CN[5]HH)(H)2	114.8525	0.353	2	114.8525	0.125	2	114.8525	0.125	2	114.8525	0.125	2	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[3x6]-4:C[5,6,6]-4:O[5]-2:C-4:	C[3x6]-4:C[5,6,6]-4:N[5]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]N[5]O)(O[5]C[5])(CH3)	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]O[5]C)(N[5]C[5])(OH)	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(H)3	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]N[5]O)(O[5]C[5])(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]O[5]C)(N[5]C[5])(OH){2|C<3>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(H)3	116.3740	0.000	1	116.3740	0.000	1	116.3740	0.000	1	114.2000	2.135	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[5,3x6]-4:C[5,6,6]-4:O[5]-2:C-4:	C[5,3x6]-4:C[5,6,6]-4:O[5]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[3x5,6,6]C[6,6]O)(C[5,6,6]C[5,3x6]O[5]O)(O[5]C[5,5])(CH3)	C[5,6,6](C[5,3x6]C[3x5,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]O[5]C)(O[5]C[5,5])(OH)	C(C[5,6,6]C[5,3x6]C[5,6,6]O[5])(H)3	C[5,6,6](C[5,3x6]C[3x5,6,6]C[6,6]O)(C[5,6,6]C[5,3x6]O[5]O)(O[5]C[5,5])(CH3){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C[5,6,6](C[5,3x6]C[3x5,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]O[5]C)(O[5]C[5,5])(OH){2|C<3>,3|C<4>,3|O<2>}	C(C[5,6,6]C[5,3x6]C[5,6,6]O[5])(H)3	113.7390	0.000	1	113.7390	0.000	1	113.7390	0.000	1	114.2000	2.135	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6,6]H)(O[5,6]C[5,6,6])(CH3)	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6,6]C)(O[5,6]C[5,6,6])(OH)	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6,6]H)(O[5,6]C[5,6,6])(CH3){1|O<2>,3|C<3>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6,6]C)(O[5,6]C[5,6,6])(OH){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	113.3590	0.000	1	113.3590	0.000	1	113.3435	0.000	2	114.2000	2.135	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6]H)(O[5,6]C[5,6,6])(CH3)	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6]C)(O[5,6]C[5,6,6])(OH)	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6]H)(O[5,6]C[5,6,6])(CH3){1|O<2>,3|C<3>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6]C)(O[5,6]C[5,6,6])(OH){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	113.3280	0.000	1	113.3280	0.000	1	113.3435	0.000	2	114.2000	2.135	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[6,6]-2:C-4:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,5,6]HH)(O[6,6]C[5,6,6])(CH3)	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6,6]C[5,6]O[6,6]C)(C[6]C[6]O)(H)	C(C[5,6,6]C[5,6,6]C[5,6]O[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,5,6]HH)(O[6,6]C[5,6,6])(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6,6]C[5,6]O[6,6]C)(C[6]C[6]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]O[6,6])(H)3	117.4190	0.000	1	117.4190	0.000	1	117.4190	0.000	1	117.4190	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,6,6]-4:C[5]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[5]H)(C[5,6]C[5,5,6,6]HH)(O[5,6]C[5,5,6,6])(CH3)	C[5,6,6](C[5,5,6,6]C[5,6]O[5,6]C[5])(C[5,6,6]C[5,6]O[5,6]C)(C[5]C[5]HH)(H)	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[5]H)(C[5,6]C[5,5,6,6]HH)(O[5,6]C[5,5,6,6])(CH3){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[5,6,6](C[5,5,6,6]C[5,6]O[5,6]C[5])(C[5,6,6]C[5,6]O[5,6]C)(C[5]C[5]HH)(H){3|C<4>,7|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	115.3320	0.000	1	115.3320	0.000	1	115.3320	0.000	1	115.0165	0.120	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6]O[6]H)(O[5]C[5])(CH3)	C[5,6,6](C[5,6,6]C[6,6]O[5]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H)	C(C[5,6,6]C[5,6,6]C[6,6]O[5])(H)3	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6]O[6]H)(O[5]C[5])(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6,6](C[5,6,6]C[6,6]O[5]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[6,6]O[5])(H)3	115.2330	0.000	1	115.2330	0.000	1	114.9113	0.114	3	115.0165	0.120	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]N[6,6]C[6]H)(O[5]C[5])(CH3)	C[5,6,6](C[5,6,6]C[6,6]O[5]C)(C[5,6]C[6,6]C[5]Si)(C[6]C[6]HH)(H)	C(C[5,6,6]C[5,6,6]C[6,6]O[5])(H)3	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]N[6,6]C[6]H)(O[5]C[5])(CH3){1|Si<4>,3|C<4>,6|H<1>}	C[5,6,6](C[5,6,6]C[6,6]O[5]C)(C[5,6]C[6,6]C[5]Si)(C[6]C[6]HH)(H){1|N<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[6,6]O[5])(H)3	114.9400	0.000	1	114.9400	0.000	1	114.9113	0.114	3	115.0165	0.120	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]N[6,6a]C[6]H)(O[5]C[5])(CH3)	C[5,6,6](C[5,6,6]C[6,6]O[5]C)(C[5,6]C[6,6a]C[5]Si)(C[6]C[6]HH)(H)	C(C[5,6,6]C[5,6,6]C[6,6]O[5])(H)3	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]N[6,6a]C[6]H)(O[5]C[5])(CH3){1|Si<4>,3|C<3>,6|H<1>}	C[5,6,6](C[5,6,6]C[6,6]O[5]C)(C[5,6]C[6,6a]C[5]Si)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[6,6]O[5])(H)3	114.5610	0.000	1	114.5610	0.000	1	114.9113	0.114	3	115.0165	0.120	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]C)(C[6]C[6]O)(H)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	110.8030	0.000	1	110.5215	0.158	2	110.5215	0.158	2	110.5215	0.158	2	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]C)(C[6]C[6]O)(H)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6,6]C[5,5,6]C[6]H)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]C)(C[6]C[6]O)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	110.2400	0.000	1	110.5215	0.158	2	110.5215	0.158	2	110.5215	0.158	2	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6]-3:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6]O)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]C)(C[6]C[6]O)(OH)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6]O)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>,3|O<2>}	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]C)(C[6]C[6]O)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	114.7760	0.000	1	114.7760	0.000	1	114.7760	0.000	1	114.7760	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[6]-3:S-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]S)(C[6]C[6]O)(CH3)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]C)(C[6]C[6]O)(SC[6a]O)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]S)(C[6]C[6]O)(CH3){1|O<1>,2|C<3>,5|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]C)(C[6]C[6]O)(SC[6a]O){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(H)3	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6,6]-4:N[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6]2H)(N[5]C[5]S)(CH3)	C[5,6,6](C[5,6,6]C[6,6]N[5]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H)	C(C[5,6,6]C[5,6,6]C[6,6]N[5])(H)3	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6]2H)(N[5]C[5]S)(CH3){2|C<3>,9|H<1>}	C[5,6,6](C[5,6,6]C[6,6]N[5]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[6,6]N[5])(H)3	111.8560	0.000	1	111.8560	0.000	1	111.8560	0.000	1	111.8560	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[3x6]-4:C[5]-4:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2C)(C[5]C[5]H)(CCHH)	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CH3)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2C)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(H){1|C<3>,1|H<1>,2|C<2>,4|C<4>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CH3)(H)2	112.2380	0.775	2	112.2380	0.601	2	112.2380	0.601	2	112.2380	0.601	2	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH)	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,2|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH){1|C<3>,2|C<2>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	115.6120	0.000	1	115.6120	0.000	1	115.6120	0.000	1	115.6120	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[4,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[6,6]-3:C[5]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]C[5]H)(C[4,6,6]C[4,6]2H)(C[5]C[5]HH)(CH3)	C[5,6,6](C[5,6,6]C[4,6,6]C[5]C)(C[6,6]C[4,6,6]O)(C[5]C[5]CH)(H)	C(C[5,6,6]C[4,6,6]C[5,6,6]C[5])(H)3	C[5,6,6](C[5,6,6]C[6,6]C[5]H)(C[4,6,6]C[4,6]2H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5,6,6](C[5,6,6]C[4,6,6]C[5]C)(C[6,6]C[4,6,6]O)(C[5]C[5]CH)(H){2|C<4>,6|H<1>}	C(C[5,6,6]C[4,6,6]C[5,6,6]C[5])(H)3	111.8380	0.000	1	111.8380	0.000	1	111.8380	0.000	1	111.8380	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[6,6a]-3:C[6]-4:N[5]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6a]C[6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]S)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[6,6a]C[6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(CH3){1|C<4>,1|S<4>,2|C<3>,8|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]S){2|C<3>,3|C<4>,7|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	113.4030	0.000	1	113.4030	0.000	1	113.4030	0.000	1	113.4030	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:C[6]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[5])(C[5,6,6]C[6]2O[5])(C[6]C[6]HO)(CH3)	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]C)(C[6]C[6,6]HO)(O[5]C[5,5,6])(C[6]C[6,6]C)	C(C[5,6,6]C[5,5,6,6]C[5,6,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]C[6,6]C[5])(C[5,6,6]C[6]2O[5])(C[6]C[6]HO)(CH3){1|O<1>,2|O<2>,3|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]C)(C[6]C[6,6]HO)(O[5]C[5,5,6])(C[6]C[6,6]C){1|H<1>,2|O<2>,3|C<3>,5|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,6,6]C[6])(H)3	116.9620	0.000	1	116.9620	0.000	1	116.9620	0.000	1	116.9620	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[6]-3:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]C)(C[6]C[6]O)(OH)	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,2|O<2>,3|C<3>}	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6,6]C[5,6]C[6]C)(C[6]C[6]O)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	113.5760	0.000	1	113.5760	0.000	1	113.5760	0.000	1	115.4920	3.089	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:C[6,6]-4:C[6]-3:O[5]-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[6]O[5]H)(C[6,6]C[6]2H)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(O[5]O[5])	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[6]O[5]H)(C[6,6]C[6]2H)(CH3){1|O<1>,2|C<3>,3|H<1>,5|C<4>}	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(O[5]O[5]){2|C<3>,4|C<4>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	116.9760	0.290	2	116.9760	0.084	2	116.9760	0.084	2	115.4920	3.089	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[6]-3:O[5]-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6]C[6]HO)(C[6]C[6]H)(O[5]C[5])	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3){1|C<3>,1|C<4>,1|O<1>,2|O<2>,5|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6]C[6]HO)(C[6]C[6]H)(O[5]C[5]){1|O<1>,3|C<4>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	114.4400	0.000	1	114.4400	0.000	1	114.4400	0.000	1	115.4920	3.089	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[3x6]-4:C[5]-3:C-4:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH)	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH){1|C<3>,2|C<2>,2|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,2|C<4>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	113.4150	0.000	1	113.4150	0.000	1	113.4150	0.000	1	113.4150	0.000	1	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[3x6]-4:C[5,6,6]-4:C[5]-4:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2Br)(C[5]C[5]HH)(CCHH)	C[5,6,6](C[3x6]C[6,6]O[6,6]H)(C[5,6,6]C[3x6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2Br)(C[5]C[5]HH)(CCHH){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C[5,6,6](C[3x6]C[6,6]O[6,6]H)(C[5,6,6]C[3x6]C[5]C)(C[5]C[5]HH)(H){1|Br<1>,3|C<3>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	112.3840	0.000	1	112.3840	0.000	1	111.5677	0.909	3	111.5677	0.909	3	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[3x6]-4:C[5,6,6]-4:C[5]-4:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(CCHH)	C[5,6,6](C[3x6]C[6,6]O[6,6]H)(C[5,6,6]C[3x6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C[5,6,6](C[3x6]C[6,6]O[6,6]H)(C[5,6,6]C[3x6]C[5]C)(C[5]C[5]HH)(H){3|C<3>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	111.1595	0.904	2	111.1595	0.818	2	111.5677	0.909	3	111.5677	0.909	3	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,3x6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,3x6]-4:C[5]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,3x6]C[5]C)(C[5,3x6]C[6,6]2C[5])(C[5]C[5]HH)(OH)	C(C[5,6,6]C[5,3x6]C[5,6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,3x6]C[5]C)(C[5,3x6]C[6,6]2C[5])(C[5]C[5]HH)(OH){1|C<3>,2|O<2>,3|C<4>,8|H<1>}	C(C[5,6,6]C[5,3x6]C[5,6,6]C[5])(H)3	112.3340	0.000	1	112.3340	0.000	1	112.3340	0.000	1	113.2533	1.804	6	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C[6,6]-4:C-4:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3)	C[5,6,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6,6]C[5,5,6]C[6,6]C)(C[6]C[6]HH)(OH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3){3|H<1>,4|C<4>,4|O<2>}	C[5,6,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6,6]C[5,5,6]C[6,6]C)(C[6]C[6]HH)(OH){3|O<2>,4|C<4>,5|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	114.1545	0.999	2	113.7700	0.943	3	113.7700	0.943	3	113.2533	1.804	6	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C[6,6]-4:C-4:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3)	C[5,6,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6,6]C[5,5,6]C[6,6]C)(C[6]C[6]HH)(OH)	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[3x5,6]C[5]O)(C[6,6]C[5,6,6]HH)(CH3){3|O<2>,4|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6,6]C[5,5,6]C[6,6]C)(C[6]C[6]HH)(OH){2|O<2>,4|C<4>,6|H<1>}	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6,6])(H)3	113.0010	0.000	1	113.7700	0.943	3	113.7700	0.943	3	113.2533	1.804	6	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[6]-4:O[5]-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]HO)(O[5]C[5])	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3){1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]HO)(O[5]C[5]){1|O<1>,3|C<4>,6|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	114.5640	0.000	1	114.5640	0.000	1	114.5640	0.000	1	113.2533	1.804	6	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6,6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6,6]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]O)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6]C[6]O[5]H)(C[6,6]C[6,6]CH)(OH)	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,6]C[6,6]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]O)(CH3){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6]C[6]O[5]H)(C[6,6]C[6,6]CH)(OH){1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	113.2533	1.804	6	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:C[6]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5]C[5]CH)(C[6]C[6]HO)(C[6]C[6]H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,9|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5]C[5]CH)(C[6]C[6]HO)(C[6]C[6]H){2|O<2>,3|C<4>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	113.3055	0.783	2	113.3055	0.613	2	112.6973	1.416	3	112.6973	1.416	3	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:C[6]-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(C[6]C[6]H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3){10|H<1>,1|O<2>,2|C<3>}	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(C[6]C[6]H){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	111.4810	0.000	1	111.4810	0.000	1	112.6973	1.416	3	112.6973	1.416	3	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:N[6]-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH)	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH)	C(C[5,6,6]C[5,6,6]C[5,6]2)(N[6]C[6]2)(H)2	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH){1|N<3>,4|H<1>,5|C<4>}	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH){1|N<3>,4|H<1>,5|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]2)(N[6]C[6]2)(H)2	110.4273	0.481	4	110.4273	0.232	4	110.4273	0.232	4	110.4273	0.232	4	113.0996	3.733	68	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	3:3:4:4:	4:3:3:1:	4:1:1:1:	N[5,5a,6]-3:C[6,6]-3:C[5,6]-4:C-4:	C[5,6,6]-4:B[5]-3:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](N[5,5a,6]B[5a,6]N[5,5a])(C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(CH3)	C[5,6](C[5,6,6]N[5,5a,6]C[6,6]C)(B[5]N[5,5a]C[6a])(C[6]C[6]C)(H)	C(C[5,6,6]N[5,5a,6]C[5,6]C[6,6])(H)3	C[5,6,6](N[5,5a,6]B[5a,6]N[5,5a])(C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(CH3){1|O<2>,2|C<4>,5|C<3>}	C[5,6](C[5,6,6]N[5,5a,6]C[6,6]C)(B[5]N[5,5a]C[6a])(C[6]C[6]C)(H){1|B<3>,1|H<1>,5|C<3>}	C(C[5,6,6]N[5,5a,6]C[5,6]C[6,6])(H)3	111.2170	0.000	1	111.2170	0.000	1	111.2170	0.000	1	111.2170	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	3:4:3:4:	4:3:3:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:B[5]-3:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3)	C[5,6](C[5,6,6]C[6,6]N[5,6]C)(B[5]C[6a]N[5])(C[6]C[6]C)(H)	C(C[5,6,6]C[5,6]C[6,6]N[5,6])(H)3	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5,6](C[5,6,6]C[6,6]N[5,6]C)(B[5]C[6a]N[5])(C[6]C[6]C)(H){1|B<3>,2|H<1>,4|C<3>}	C(C[5,6,6]C[5,6]C[6,6]N[5,6])(H)3	109.0040	0.000	1	109.4147	0.130	3	109.4147	0.130	3	109.4147	0.130	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	3:4:3:4:	4:3:3:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:B[5]-3:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3)	C[5,6](C[5,6,6]C[6,6]N[5,6]C)(B[5]C[6a]N[5])(C[6]C[6]C)(H)	C(C[5,6,6]C[5,6]C[6,6]N[5,6])(H)3	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3){1|H<1>,2|C<4>,5|C<3>}	C[5,6](C[5,6,6]C[6,6]N[5,6]C)(B[5]C[6a]N[5])(C[6]C[6]C)(H){1|B<3>,2|H<1>,4|C<3>}	C(C[5,6,6]C[5,6]C[6,6]N[5,6])(H)3	109.5600	0.000	1	109.4147	0.130	3	109.4147	0.130	3	109.4147	0.130	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	3:4:3:4:	4:3:3:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:B[5]-3:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3)	C[5,6](C[5,6,6]C[6,6]N[5,6]C)(B[5]C[6a]N[5])(C[6]C[6]C)(H)	C(C[5,6,6]C[5,6]C[6,6]N[5,6])(H)3	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3){2|C<4>,5|C<3>}	C[5,6](C[5,6,6]C[6,6]N[5,6]C)(B[5]C[6a]N[5])(C[6]C[6]C)(H){1|B<3>,1|H<1>,4|C<3>}	C(C[5,6,6]C[5,6]C[6,6]N[5,6])(H)3	109.6800	0.000	1	109.4147	0.130	3	109.4147	0.130	3	109.4147	0.130	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	3:4:3:4:	4:4:2:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5,6]-3:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6]C[6])(C[5,6]C[6]O[5]H)(C[5,6]C[5]C[6])(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[6,6]C[6,6]C[6])(C[5,6]C[6]O[5]H)(C[5,6]C[5]C[6])(CH3){1|C<3>,4|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5])(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	110.7285	0.347	2	110.7285	0.121	2	110.7285	0.121	2	110.7285	0.121	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6,6]N[5])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(CH3)	C[5,6](C[5,6,6]C[5,6,6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]O)(H)	C(C[5,6,6]C[5,6,6]C[5,6]N[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,6,6]N[5])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(CH3){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5,6,6]C[5,6,6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]O)(H){1|N<2>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]N[5,6])(H)3	110.0685	0.110	2	110.0685	0.012	2	110.0685	0.012	2	110.0685	0.012	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:2:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:Se[6,6]-2:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]HH)(Se[6,6]C[5,6,6])(O[5,6]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]C)(H)2	C(C[5,6,6]Se[6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6]C[5,5,6]HH)(Se[6,6]C[5,6,6])(O[5,6]C[5,5,6])(CH3){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5,6,6]Se[6,6]C[5,6]O[5,6])(H)3	117.1010	0.000	1	117.1010	0.000	1	117.1010	0.000	1	117.1010	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:2:2:4:	4:4:2:3:	4:1:1:1:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CO)(O[5]C[5,6])(COO)	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){2|O<2>,4|C<4>}	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CO)(O[5]C[5,6])(COO){3|C<4>}	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	119.6930	0.000	1	119.6930	0.000	1	119.3215	0.276	2	119.3215	0.276	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:2:2:4:	4:4:2:3:	4:1:1:1:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]ClC)(O[5]C[5,6])(COO)	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){1|Cl<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]ClC)(O[5]C[5,6])(COO){3|C<4>}	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	118.9500	0.000	1	118.9500	0.000	1	119.3215	0.276	2	119.3215	0.276	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:2:2:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CCHO)	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){1|H<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CCHO){3|C<4>}	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	120.8880	0.000	1	120.8880	0.000	1	119.9680	1.041	3	119.9680	1.041	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:2:2:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CHHO)	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){1|H<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CHHO){3|C<4>}	C(C[5,6,6]C[5,6]O[5,6]O[6,6])(H)3	119.5080	0.901	2	119.5080	0.812	2	119.9680	1.041	3	119.9680	1.041	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:3:3:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[6,6,6a]-3:N[5,6]-3:C-4:	C[5,6,6]-4:C[6,6a]-3:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6,6a]O[5]H)(C[6,6,6a]C[6,6a]2)(N[5,6]C[5]C[6])(CH3)	C[5,6](C[5,6,6]C[6,6,6a]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(O[5]C[5])(H)	C(C[5,6,6]C[6,6,6a]C[5,6]N[5,6])(H)3	C[5,6,6](C[5,6]C[6,6a]O[5]H)(C[6,6,6a]C[6,6a]2)(N[5,6]C[5]C[6])(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6](C[5,6,6]C[6,6,6a]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C(C[5,6,6]C[6,6,6a]C[5,6]N[5,6])(H)3	114.5640	0.000	1	114.5640	0.000	1	114.5640	0.000	1	114.5640	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[6,6]-4:C-4:	C[5,6,6]-4:C[5,6]-3:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6])(C[6,6]C[6]2H)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]C[5])(O[5]C[5])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6])(C[6,6]C[6]2H)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]C[5])(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<3>,2|O<2>,3|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	108.3395	0.016	2	108.3395	0.000	2	108.3395	0.000	2	108.3395	0.000	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:3:4:4:	4:4:3:1:	4:4:1:1:	C[5,6,6]-4:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CCHH)	C[5,6](C[5,6,6]C[5,6,6]C[6,6a]C)(C[6]C[6]HH)(C[5]O[5]O)(H)	C(C[5,6,6]C[5,6,6]C[6,6a]C[5,6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CCHH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6,6a]C)(C[6]C[6]HH)(C[5]O[5]O)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[6,6a]C[5,6])(CN[5]HH)(H)2	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,5,6,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[5]H)(C[5,6]C[5,5,6,6]HH)(O[5,6]C[5,5,6,6])(CH3)	C[5,6](C[5,5,6,6]C[5,5,6,6]C[5,6]C[6])(C[5,6,6]C[5,6,6]O[5,6]C)(H)2	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[5]H)(C[5,6]C[5,5,6,6]HH)(O[5,6]C[5,5,6,6])(CH3){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,5,6,6]C[5,5,6,6]C[5,6]C[6])(C[5,6,6]C[5,6,6]O[5,6]C)(H)2{1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	115.6170	0.000	1	115.6170	0.000	1	115.6170	0.000	1	115.7025	0.015	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[6,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,5,6]HH)(O[6,6]C[5,6,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6,6]O[5,6]H)(C[5,6,6]C[5,6,6]O[6,6]C)(H)2	C(C[5,6,6]C[5,6,6]C[5,6]O[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,5,6]HH)(O[6,6]C[5,6,6])(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6,6]O[5,6]H)(C[5,6,6]C[5,6,6]O[6,6]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]O[6,6])(H)3	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	115.7025	0.015	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:4:4:4:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:C-4:C-4:	C[5,6,6](C[5,6]C[5,5,6]HH)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CC3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[6,6]O[5,6]C)(H)2	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(CH3)3	C[5,6,6](C[5,6]C[5,5,6]HH)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CC3){1|H<1>,2|C<4>,2|O<2>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[6,6]O[5,6]C)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(CH3)3	116.4750	0.273	2	116.4750	0.074	2	116.4750	0.074	2	116.4750	0.074	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[3x6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[3x6]C[3x6]C[6]O)(C[5,6]C[6]O[5]O)(O[5,6]C[5,6])(CH3)	C[5,6](C[5,6,6]C[3x6]O[5,6]C)(C[6]C[6,6]HH)(O[5]C[5,6])(OH)	C(C[5,6,6]C[3x6]C[5,6]O[5,6])(H)3	C[5,6,6](C[3x6]C[3x6]C[6]O)(C[5,6]C[6]O[5]O)(O[5,6]C[5,6])(CH3){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[3x6]O[5,6]C)(C[6]C[6,6]HH)(O[5]C[5,6])(OH){1|C<3>,1|O<2>,5|C<4>}	C(C[5,6,6]C[3x6]C[5,6]O[5,6])(H)3	114.2570	0.451	2	114.2570	0.204	2	114.2570	0.204	2	114.2570	0.204	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[6,6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6,6]H)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6]C)(C[6,6]C[6,6]C[6])(H)	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6,6]H)(O[5,6]C[5,6,6])(CH3){1|O<2>,3|C<3>,4|C<4>}	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6]C)(C[6,6]C[6,6]C[6])(H){1|C<3>,2|O<1>,3|C<4>,4|O<2>}	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	112.9820	0.000	1	112.9820	0.000	1	112.9820	0.000	1	112.3185	0.880	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6]H)(O[5,6]C[5,6,6])(CH3)	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6,6]C)(C[6]C[6]C)(H)	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	C[5,6,6](C[5,6,6]C[5,6]O[5,6]O)(C[5,6]C[5,6]C[6]H)(O[5,6]C[5,6,6])(CH3){1|O<2>,3|C<3>,4|C<4>}	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6,6]C)(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,4|O<2>}	C(C[5,6,6]C[5,6,6]C[5,6]O[5,6])(H)3	111.6550	0.000	1	111.6550	0.000	1	111.6550	0.000	1	112.3185	0.880	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(O)	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(H)3	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3){1|C<3>,2|C<4>,2|O<2>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(H)3	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH)	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(H)3	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3){1|C<3>,2|C<4>,2|O<2>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(H)3	115.2255	0.181	4	115.2542	0.029	5	115.2542	0.029	5	115.2542	0.029	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH)	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(H)3	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3){1|C<4>,2|C<3>,2|O<2>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(H)3	115.3690	0.000	1	115.2542	0.029	5	115.2542	0.029	5	115.2542	0.029	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]O[5]O)(C[6]C[6]C)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]O[5]O)(C[6]C[6]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3){1|Br<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	111.8930	0.000	1	112.3685	0.452	2	112.3685	0.452	2	112.8463	0.911	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3){1|Br<1>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2{1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	112.8440	0.000	1	112.3685	0.452	2	112.3685	0.452	2	112.8463	0.911	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]C)(C[5,5,6]C[5,6]O[5,5]H)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6]C)(C[5,5,6]C[5,6]O[5,5]H)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	112.8463	0.911	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[5]-4:O[6]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(C[6,6]C[6,6]O)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(O[6]C[6])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(C[6,6]C[6,6]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(O[6]C[6])(H){2|H<1>,2|O<1>,3|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	107.8020	0.197	2	107.8020	0.039	2	107.8020	0.039	2	109.4816	2.951	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[3,6]C[5]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[3,6]C[5]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3){1|O<1>,1|O<2>,3|H<1>,5|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	110.0160	0.000	1	110.0160	0.000	1	110.6013	1.180	3	109.4816	2.951	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6,6]2)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6,6]2)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	109.9330	0.000	1	109.9330	0.000	1	110.6013	1.180	3	109.4816	2.951	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	111.8550	0.000	1	111.8550	0.000	1	110.6013	1.180	3	109.4816	2.951	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6]O)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,6]C[5,6,6]C[6]H)(C[6]C[6]O)(H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6]O)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>,3|O<2>}	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,6]C[5,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|O<1>,2|O<2>,3|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	116.3360	0.000	1	116.3360	0.000	1	116.3360	0.000	1	114.7720	2.127	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[3,5,6]-4:C[5,6,6]-4:C[6a]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[3,5,6]C[6a]H)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]H)(CH3)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]C)(C[5,6,6]C[5,6]C[6,6]C)(C[6a]C[6a]2)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[3,5,6]C[6a]H)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]H)(CH3){1|H<1>,2|C<3>,3|C<4>}	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]C)(C[5,6,6]C[5,6]C[6,6]C)(C[6a]C[6a]2)(H){1|C<4>,3|C<3>,6|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	114.5310	0.000	1	114.5310	0.000	1	114.5310	0.000	1	114.7720	2.127	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[3,6]C[5]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[3,6]C[3,6]O[3]C)(C[5]O[5]O)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[3,6]C[5]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2)(CH3){1|O<1>,1|O<2>,3|H<1>,5|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[3,6]C[3,6]O[3]C)(C[5]O[5]O)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	113.4490	0.000	1	113.4490	0.000	1	113.4490	0.000	1	114.7720	2.127	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:4:4:1:	C[5,6]-4:Si[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:Si[5]-4:C[6]-3:H-1:	C[5,6,6]-4:C-4:C-4:H-1:	C[5,6,6](C[5,6]Si[5]C[6]H)(Si[5,6]N[6]O[5]N)(C[6,6]N[5,6]C[6])(CCCH)	C[5,6](C[5,6,6]Si[5,6]C[6,6]C)(Si[5]O[5]CC)(C[6]C[6]H)(H)	C(C[5,6,6]Si[5,6]C[5,6]C[6,6])(CH3)2(H)	C[5,6,6](C[5,6]Si[5]C[6]H)(Si[5,6]N[6]O[5]N)(C[6,6]N[5,6]C[6])(CCCH){1|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,6,6]Si[5,6]C[6,6]C)(Si[5]O[5]CC)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>}	C(C[5,6,6]Si[5,6]C[5,6]C[6,6])(CH3)2(H)	111.2540	0.000	1	111.2540	0.000	1	111.2540	0.000	1	111.2540	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[3,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[3,5,6]C[6a]H)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]H)(CH3)	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]C)(CHHO)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[3,5,6]C[6a]H)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]H)(CH3){1|H<1>,2|C<3>,3|C<4>}	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]C)(CHHO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	112.5680	3.145	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6,6]2)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]CH)(C[5]O[5]HO)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[6,6]C[6,6]2)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]CH)(C[5]O[5]HO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	111.3140	0.000	1	111.3140	0.000	1	111.3140	0.000	1	112.5680	3.145	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[3,5,6]-4:C[5,6]-4:N[6,6]-3:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5]C[6]H)(N[6,6]C[6]2)(CCHH)	C[5,6](C[5,6,6]C[3,5,6]N[6,6]C)(C[5]C[3,5]HO)(C[6]C[6]HH)(H)	C(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	C[5,6,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5]C[6]H)(N[6,6]C[6]2)(CCHH){11|H<1>,1|C<3>,1|C<4>,1|O<2>}	C[5,6](C[5,6,6]C[3,5,6]N[6,6]C)(C[5]C[3,5]HO)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	111.2690	0.000	1	111.2690	0.000	1	111.2690	0.000	1	111.2690	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(C[6,6]C[6,6]O)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(C[6,6]C[6,6]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	113.1515	0.327	2	113.1515	0.107	2	113.1515	0.107	2	113.1515	0.107	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5,3x6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:N[5,5,6,6]-3:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,5,3x6]C[6]C)(N[5,5,6,6]C[5,5,6,6]2)(H)2	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6,6]C[5,5,3x6]C[6]C)(N[5,5,6,6]C[5,5,6,6]2)(H)2{1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	111.9205	0.602	2	111.7067	0.182	4	111.7067	0.182	4	111.7067	0.182	4	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5,3x6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:N[5,5,6,6]-3:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,5,3x6]C[6]C)(N[5,5,6,6]C[5,5,6,6]2)(H)2	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,5,6,6]H)(C[5,6]N[5,5,6,6]HH)(C[6]C[6]HH)(CH3){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[5,5,3x6]C[6]C)(N[5,5,6,6]C[5,5,6,6]2)(H)2{1|O<2>,4|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(H)3	111.4930	0.000	2	111.7067	0.182	4	111.7067	0.182	4	111.7067	0.182	4	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:C[6]-3:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[6]O[5]H)(C[6,6]C[6]2H)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C)(C[6]C[6]H)(O[5]O[5])(H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[6]O[5]H)(C[6,6]C[6]2H)(CH3){1|O<1>,2|C<3>,3|H<1>,5|C<4>}	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C)(C[6]C[6]H)(O[5]O[5])(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	108.8925	0.514	2	108.8925	0.264	2	108.8925	0.264	2	108.8925	0.264	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:3:2:2:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-3:O[5]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]O)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]O)(O[5]C[5])(OH)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]O)(CH3){2|C<3>,2|H<1>,2|O<1>,4|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]O)(O[5]C[5])(OH){1|O<1>,3|H<1>,4|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2{2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(H)3	114.1180	0.000	1	114.1180	0.000	1	114.1180	0.000	1	112.4324	2.079	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,5,6]HH)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[5,6]C)(C[5,5,6]C[5,5,6]O[5,5]H)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]2)(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,5,6]HH)(CH3){1|Br<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[5,6]C)(C[5,5,6]C[5,5,6]O[5,5]H)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,6]2)(H)3	112.5780	0.025	2	112.5780	0.001	2	112.5780	0.001	2	112.4324	2.079	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HO)(CH3)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]C)(C[5,6]C[5,5,6]HH)(C[6]C[6]HO)(CH3){1|C<3>,1|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,6,6]C[5,5,6,6]C[6]C)(H)2{1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	112.7630	0.000	1	112.7630	0.000	1	112.7630	0.000	1	112.4324	2.079	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[6,6]C[6]O[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6]C[5]C[6]H)(H)2	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[6,6]C[6]O[6]H)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5,6]C[5]C[6]H)(H)2{1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	110.1250	0.000	1	110.1250	0.000	1	110.1250	0.000	1	112.4324	2.079	5	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CCHH)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2{2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CCHH)(H)2	112.5190	0.000	1	112.5190	0.000	1	113.1775	0.499	4	112.0134	7.139	8	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){1|H<1>,3|C<3>,4|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2{2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	112.8270	0.000	1	113.3970	0.460	3	113.1775	0.499	4	112.0134	7.139	8	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(H)2{2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	113.6820	0.658	2	113.3970	0.460	3	113.1775	0.499	4	112.0134	7.139	8	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6]C[5,6]HH)(C[6,6]C[6,6]HO)(CCHH)	C[5,6](C[5,6,6]C[5,5,6]C[6,6]C)(C[5,6]N[5,5]O[6]C)(H)2	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CH3)(H)2	C[5,6,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6]C[5,6]HH)(C[6,6]C[6,6]HO)(CCHH){1|O<2>,2|C<3>,4|C<4>}	C[5,6](C[5,6,6]C[5,5,6]C[6,6]C)(C[5,6]N[5,5]O[6]C)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CH3)(H)2	111.4455	0.142	2	111.4455	0.020	2	111.4455	0.020	2	112.0134	7.139	8	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	114.5070	0.000	1	110.2530	36.193	2	110.2530	36.193	2	112.0134	7.139	8	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[5,6]C[6,6]C)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	105.9990	0.000	1	110.2530	36.193	2	110.2530	36.193	2	112.0134	7.139	8	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:S-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HS)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]C)(C[5,5,6]C[5,5]C[5,6]O)(SC[6a])(H)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,5,6,6]C[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HS)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6]C)(C[5,5,6]C[5,5]C[5,6]O)(SC[6a])(H){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(H)3	115.1240	0.000	1	115.1240	0.000	1	115.1240	0.000	1	113.2275	7.193	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]O)(C[5,6]C[6]O[5]H)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5])(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]O)(C[5,6]C[6]O[5]H)(CH3){1|O<1>,1|S<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	113.2275	7.193	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O-2:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(OC)(H)	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(OC)(H){2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	112.7390	0.429	2	112.9993	0.573	4	112.9993	0.573	4	114.2408	5.312	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O-2:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(OC)(H)	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(OC)(H){2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	113.2595	1.125	2	112.9993	0.573	4	112.9993	0.573	4	114.2408	5.312	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O-2:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[5,6]C[6,6]C)(OH)(H)	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[5,6]C[6,6]C)(OH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	114.9430	0.000	1	116.7240	6.344	2	116.7240	6.344	2	114.2408	5.312	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:O-2:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[5,6]C[6,6]C)(OH)(H)	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[5,6]C[6,6]C)(OH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	118.5050	0.000	1	116.7240	6.344	2	116.7240	6.344	2	114.2408	5.312	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6,6]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]O)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5,6])(OH)	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,6]C[6,6]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]O)(CH3){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C)(C[6]C[6,6]HH)(O[5]C[5,6])(OH){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	113.4930	0.000	1	113.4930	0.000	1	113.4930	0.000	1	113.4930	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,5,6]HH)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[5,6]C)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(H)	C(C[5,6,6]C[5,5,6,6]C[5,6]2)(H)3	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,5]C[6])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,5,6]HH)(CH3){1|Br<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[5,6]C)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]2)(H)3	111.7455	0.490	2	111.7455	0.240	2	111.7455	0.240	2	113.0470	2.229	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C)(C[5,6]C[5,6,6]C[6]H)(C[6]O[6]O)(H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,2|O<2>,3|C<3>}	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C)(C[5,6]C[5,6,6]C[6]H)(C[6]O[6]O)(H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6,6])(H)3	113.3980	0.000	1	113.3980	0.000	1	113.3980	0.000	1	113.0470	2.229	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[6]C[6]HO)(C[5]O[5]O)(H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3){1|C<3>,1|C<4>,1|O<1>,2|O<2>,5|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[6]C[6]HO)(C[5]O[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	114.7310	0.000	1	114.7725	0.003	2	114.7725	0.003	2	113.0470	2.229	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[6]C[6]HO)(C[5]O[5]O)(H)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[6]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3){1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[6]C[6]HO)(C[5]O[5]O)(H){3|H<1>,4|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	114.8140	0.000	1	114.7725	0.003	2	114.7725	0.003	2	113.0470	2.229	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]O)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]CC)(C[5]O[5]O)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]O)(CH3){2|C<3>,2|H<1>,2|O<1>,4|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]CC)(C[5]O[5]O)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	111.8480	0.000	1	111.8480	0.000	1	111.8480	0.000	1	113.0470	2.229	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:3:1:1:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6,6]-4:N[6]-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH)	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[6]C[5,6]HH)(N[5]C[5,6]C)(H)	C(C[5,6,6]C[5,6,6]C[5,6]2)(N[6]C[6]2)(H)2	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH){1|N<3>,4|H<1>,5|C<4>}	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[6]C[5,6]HH)(N[5]C[5,6]C)(H){1|N<3>,2|H<1>,6|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]2)(N[6]C[6]2)(H)2	116.6345	1.014	4	116.6345	1.027	4	116.6345	1.027	4	116.6345	1.027	4	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6,6]-4:C-3:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H)	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H){2|C<4>,2|N<3>,3|H<1>}	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	113.2545	0.832	2	113.2545	0.693	2	113.2545	0.693	2	113.2545	0.693	2	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]O)(C[5,6]C[6]O[5]H)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]HS)(C[5]O[5]O)(OH)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]O)(C[5,6]C[6]O[5]H)(CH3){1|O<1>,1|S<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6]C[6]HS)(C[5]O[5]O)(OH){3|C<4>,4|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	106.4090	0.000	1	106.4090	0.000	1	106.4090	0.000	1	106.4090	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,5|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	113.7035	0.189	2	113.7035	0.036	2	113.9484	0.545	5	114.2360	0.932	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	114.6325	0.562	2	114.6325	0.316	2	113.9484	0.545	5	114.2360	0.932	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,5|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6,6])(H)3	113.0700	0.000	1	113.0700	0.000	1	113.9484	0.545	5	114.2360	0.932	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[6,6]C[6]O[6]H)(C[5,6]C[5,6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6]HH)(H)	C(C[5,6,6]C[5,6]2C[6,6])(H)3	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[6,6]C[6]O[6]H)(C[5,6]C[5,6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6]HH)(H){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(H)3	115.6740	0.000	1	115.6740	0.000	1	115.6740	0.000	1	114.2360	0.932	6	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,5,6]O[5,6]C[5]2)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]H)(CCHH)	C[5,6](C[5,6,6]C[5,5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CCHH)(H)2	C[5,6,6](C[5,5,6]O[5,6]C[5]2)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]H)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C[5,6](C[5,6,6]C[5,5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CCHH)(H)2	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3){10|H<1>,1|O<2>,2|C<3>}	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	108.4270	0.000	1	109.3057	0.584	3	109.3057	0.584	3	109.3057	0.584	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]O)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,9|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	109.7450	0.095	2	109.3057	0.584	3	109.3057	0.584	3	109.3057	0.584	3	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6a]C[6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6,6](C[5,6,6]C[6,6a]C[6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(CH3){1|C<4>,1|S<4>,2|C<3>,8|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[5,6]C[6])(H)3	114.4580	0.000	1	114.4580	0.000	1	114.4580	0.000	1	114.4580	0.000	1	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6,6]-4:N[6]-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH)	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[6]N[5]H)(CH3)2	C(C[5,6,6]C[5,6,6]C[5,6]2)(N[6]C[6]2)(H)2	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH){1|N<3>,4|H<1>,5|C<4>}	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[6]N[5]H)(CH3)2{3|H<1>,5|C<4>}	C(C[5,6,6]C[5,6,6]C[5,6]2)(N[6]C[6]2)(H)2	108.2218	0.313	4	108.2218	0.098	4	108.2218	0.098	4	108.2218	0.098	4	112.8152	9.094	107	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[4x6])(C[5]C[5]HH)(CH3)	C[5](C[5,6,6]C[5,3x6]O[6,6]C)(C[5]C[5,6,6]HH)(H)2	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[4x6])(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6,6]C[5,3x6]O[6,6]C)(C[5]C[5,6,6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(H)3	115.2655	0.021	2	115.2655	0.000	2	115.2655	0.000	2	115.2655	0.000	2	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5,3x6]-4:O[6,6]-2:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:O-2:H-1:	C[5,6,6]-4:Cl-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(C[5]C[5]HO)(CClHH)	C[5](C[5,6,6]C[5,3x6]O[6,6]C)(C[5]C[5,6,6]HH)(OC)(H)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(Cl)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(C[5]C[5]HO)(CClHH){1|C<3>,3|O<2>,4|H<1>}	C[5](C[5,6,6]C[5,3x6]O[6,6]C)(C[5]C[5,6,6]HH)(OC)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(Cl)(H)2	115.9910	0.000	1	115.9910	0.000	1	115.9910	0.000	1	115.9910	0.000	1	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,3x6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,3x6]C[5,6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5,6]HH)(CH3)	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5,6]C[5,3x6]C[6,6]H)(H)2	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,5,3x6]C[5,3x6]C[5,6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5,6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5,6]C[5,3x6]C[6,6]H)(H)2{1|C<3>,1|O<1>,7|C<4>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	113.0747	0.491	3	113.0747	0.241	3	113.0747	0.241	3	113.0747	0.241	3	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5,3x6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]O)(C[5]C[5]HH)(CC[5]HH)	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]CH)(H)2	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]O)(C[5]C[5]HH)(CC[5]HH){1|H<1>,2|C<3>,5|C<4>}	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]CH)(H)2{1|O<1>,1|O<2>,4|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	110.8320	0.000	1	110.8320	0.000	1	110.8320	0.000	1	110.8320	0.000	1	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,3x6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:O[5]-2:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3)	C[5](C[5,6,6]C[5,3x6]C[5,6,6]C)(O[5]C[5,6,6])(H)2	C(C[5,6,6]C[5,3x6]C[5,6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[5](C[5,6,6]C[5,3x6]C[5,6,6]C)(O[5]C[5,6,6])(H)2{1|C<3>,2|O<2>,4|C<4>}	C(C[5,6,6]C[5,3x6]C[5,6,6]C[5])(H)3	107.4950	0.000	1	107.4950	0.000	1	107.4950	0.000	1	109.6278	2.189	4	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:O[5]-2:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3)	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(O[5]C[5])(H)2	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	110.0495	0.026	2	110.3387	0.251	3	110.3387	0.251	3	109.6278	2.189	4	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:O[5]-2:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3)	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(O[5]C[5])(H)2	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]O[6,6]C[5])(C[6,6]C[3x6]HH)(C[5]O[5]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	110.9170	0.000	1	110.3387	0.251	3	110.3387	0.251	3	109.6278	2.189	4	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-3:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH)	C[5](C[5,6,6]C[5,6,6]C[3x6]C)(C[5]C[5]H)(H)2	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH){1|C<3>,2|C<2>,2|C<4>,3|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]C)(C[5]C[5]H)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(H)2	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]HH)(CH3){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	110.8420	0.000	1	110.8420	0.000	1	110.8420	0.000	1	109.1300	5.862	2	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[4,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,6,6]C[6,6]C[5]H)(C[4,6,6]C[4,6]2H)(C[5]C[5]HH)(CH3)	C[5](C[5,6,6]C[4,6,6]C[5,6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6,6]C[4,6,6]C[5,6,6]C[5])(H)3	C[5,6,6](C[5,6,6]C[6,6]C[5]H)(C[4,6,6]C[4,6]2H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5](C[5,6,6]C[4,6,6]C[5,6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6,6]C[4,6,6]C[5,6,6]C[5])(H)3	107.4180	0.000	1	107.4180	0.000	1	107.4180	0.000	1	109.1300	5.862	2	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2Br)(C[5]C[5]HH)(CCHH)	C[5](C[5,6,6]C[5,6,6]C[3x6]C)(C[5]C[5]HH)(H)2	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2Br)(C[5]C[5]HH)(CCHH){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]C)(C[5]C[5]HH)(H)2{1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	107.9180	0.000	1	107.9180	0.000	1	110.3140	4.317	3	110.3140	4.317	3	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(CCHH)	C[5](C[5,6,6]C[5,6,6]C[3x6]C)(C[5]C[5]HH)(H)2	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	111.5120	0.153	2	111.5120	0.023	2	110.3140	4.317	3	110.3140	4.317	3	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(H)3	110.5990	0.000	1	110.5990	0.000	1	110.5990	0.000	1	111.4763	5.291	3	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H)	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(H)3	111.9150	3.070	2	111.9150	9.426	2	111.9150	9.426	2	111.4763	5.291	3	111.4281	6.351	20	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:3:3:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5,6]-3:C[6]-3:C-4:	C[3x5,6]-4:C[3x5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]2C[5])(C[5,6]C[5,5,6]O)(C[6]C[6]H)(CH3)	C[3x5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[3x5,6]C[5,5,6]2C[5])(C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)	C(C[5,6]C[3x5,6]C[5,6]C[6])(H)3	C[5,6](C[3x5,6]C[3x5,6]2C[5])(C[5,6]C[5,5,6]O)(C[6]C[6]H)(CH3){1|C<3>,2|O<2>,3|H<1>,5|C<4>}	C[3x5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[3x5,6]C[5,5,6]2C[5])(C[5,6]C[5,6]C[6]C)(C[5]O[5]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[3x5,6]C[5,6]C[6])(H)3	117.2180	0.000	1	117.2180	0.000	1	117.2180	0.000	1	117.2180	0.000	1	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:4:3:4:	4:4:3:2:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C[6]-3:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-3:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]H)(CH3)	C[3x5,6](C[3x5,6]C[5,6]C[5]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(O[5]C[5])	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	C[5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,2|O<1>,3|C<4>}	C[3x5,6](C[3x5,6]C[5,6]C[5]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	115.0540	0.000	1	115.0540	0.000	1	115.0540	0.000	1	115.0540	0.000	1	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:3:	4:4:1:1:	C[3x5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C[5,5]-3:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[6]C[6]CH)(C[5]C[5]O)(CCHH)	C[3x5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5,5]C[5]2)	C(C[5,6]C[3x5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[6]C[6]CH)(C[5]C[5]O)(CCHH){1|Si<4>,1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5,5]C[5]2){1|Si<4>,1|C<3>,1|C<4>,1|O<1>,8|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(CCHH)(H)2	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:4:3:4:	4:4:4:4:	4:4:1:1:	C[3x5,6]-4:C[5]-4:C[6]-3:C-4:	C[3x5,6]-4:C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[3x5,6](C[3x5,6]C[5,5]C[5,6]O[5])(C[5,6]C[5]C[6]C)(C[5,5]C[5]2O)(C[5]C[5,6]HH)	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(C[5]C[5]HH)(C[6]C[6]O)(CCHH){2|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[3x5,6](C[3x5,6]C[5,5]C[5,6]O[5])(C[5,6]C[5]C[6]C)(C[5,5]C[5]2O)(C[5]C[5,6]HH){1|O<1>,1|O<2>,2|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:4:4:4:	4:4:2:4:	4:2:1:1:	C[3x5,6]-4:C[5,6,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,6]-4:O[5,6]-2:C[5]-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]O[5,6]C[5])(C[5,6,6]C[5,6]C[6,6]H)(CHHO)2	C[3x5,6](C[3x5,6]C[5,6]2C[5])(C[5,6]C[5,6,6]CC)(O[5,6]C[5,6,6])(C[5]C[5]HH)	C(C[5,6]C[3x5,6]C[5,6,6]C)(OH)(H)2	C[5,6](C[3x5,6]C[3x5,6]O[5,6]C[5])(C[5,6,6]C[5,6]C[6,6]H)(CHHO)2{5|C<4>,5|H<1>}	C[3x5,6](C[3x5,6]C[5,6]2C[5])(C[5,6]C[5,6,6]CC)(O[5,6]C[5,6,6])(C[5]C[5]HH){2|C<4>,9|H<1>}	C(C[5,6]C[3x5,6]C[5,6,6]C)(OH)(H)2	112.4635	2.340	2	112.4635	5.475	2	112.4635	5.475	2	112.4635	5.475	2	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6,6]-4:C[5,5,6]-4:C[5,6]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[3x5,6](C[5,5,6,6]C[5,6]O[5,6]C[6])(C[5,5,6]C[5,6]2O)(C[5,6]C[5]C[6]C)(O[5]C[5])	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	C[5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C[3x5,6](C[5,5,6,6]C[5,6]O[5,6]C[6])(C[5,5,6]C[5,6]2O)(C[5,6]C[5]C[6]C)(O[5]C[5]){1|C<3>,2|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	114.5610	0.000	1	114.5610	0.000	1	114.5610	0.000	1	114.5610	0.000	1	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:C[5,5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[3x5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]H)(C[5,5]C[5]2H)2	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C[3x5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]H)(C[5,5]C[5]2H)2{1|C<3>,1|O<1>,2|C<4>,8|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	114.7675	0.507	2	114.7675	0.257	2	114.7675	0.257	2	114.7675	0.257	2	114.2880	2.878	9	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[3x5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[3x5]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5]C[3x5]C[5]O[5])(C[5,6]C[5]C[6])(C[6]O[6]HH)(CH3)	C[3x5](C[5,6]C[5,6]C[6]C)(C[3x5]C[5]3)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[3x5]C[5,6]C[6])(H)3	C[5,6](C[3x5]C[3x5]C[5]O[5])(C[5,6]C[5]C[6])(C[6]O[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[3x5](C[5,6]C[5,6]C[6]C)(C[3x5]C[5]3)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,9|H<1>}	C(C[5,6]C[3x5]C[5,6]C[6])(H)3	111.9990	0.000	1	111.9990	0.000	1	111.9990	0.000	1	111.9990	0.000	1	111.8067	0.882	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[3x5]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5]C[3x5]C[5]O[5])(C[5,6]C[5]C[6]O)(C[6]O[6]HH)(CH3)	C[3x5](C[5,6]C[5,6]C[6]C)(C[3x5]C[5]3)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[3x5]C[5,6]C[6])(H)3	C[5,6](C[3x5]C[3x5]C[5]O[5])(C[5,6]C[5]C[6]O)(C[6]O[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[3x5](C[5,6]C[5,6]C[6]C)(C[3x5]C[5]3)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|C<4>,2|O<2>,9|H<1>}	C(C[5,6]C[3x5]C[5,6]C[6])(H)3	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	111.7105	1.709	2	111.8067	0.882	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[3x5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[3x5]-4:C[6]-4:C-4:	C[3x5]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[3x5]C[3x5]C[5]O[5])(C[6]C[6]HH)(CH3)	C[3x5](C[3x5]C[5,6,6]C[5]O[5])(C[5,6]C[5,6,6]C[6]C)(C[5]C[5]HO)(O[5]B[5])	C(C[5,6]C[5,6,6]C[3x5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[3x5]C[3x5]C[5]O[5])(C[6]C[6]HH)(CH3){1|B<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>,3|O<2>}	C[3x5](C[3x5]C[5,6,6]C[5]O[5])(C[5,6]C[5,6,6]C[6]C)(C[5]C[5]HO)(O[5]B[5]){2|C<3>,2|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[3x5]C[6])(H)3	112.6350	0.000	1	112.6350	0.000	1	112.6350	0.000	1	111.7105	1.709	2	111.8067	0.882	3	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[4x5,6,6]	C	4:4:2:4:	4:4:4:3:	4:1:1:1:	C[4x5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[3x5,6]-4:C[3x5,3x6]-4:C[5,6]-4:C[5,6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[4x5,6,6]C[3x5,3x6]C[3x5,6]C[5,6])(C[6]C[6]HO)(O[5]C[5])(CH3)	C[4x5,6,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[3x5,3x6]C[5,6,6]2C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]H)	C(C[5,6]C[4x5,6,6]C[6]O[5])(H)3	C[5,6](C[4x5,6,6]C[3x5,3x6]C[3x5,6]C[5,6])(C[6]C[6]HO)(O[5]C[5])(CH3){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	C[4x5,6,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[3x5,3x6]C[5,6,6]2C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]H){1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[4x5,6,6]C[6]O[5])(H)3	117.2940	0.000	1	117.2940	0.000	1	117.2940	0.000	1	117.2940	0.000	1	117.2940	0.000	1	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,3x6]	C	4:4:2:4:	3:4:4:2:	4:1:1:1:	C[5,3x6]-4:C[6]-4:O[5]-2:C-4:	C[6,6a]-3:C[3x6]-4:C[5,6]-4:O[5,6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,3x6]C[6,6a]C[3x6]O[5,6])(C[6]C[6]HH)(O[5]C[5,6])(CH3)	C[5,3x6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[6,6]O[6]H)(C[5,6]C[6]O[5]C)(O[5,6]C[5,6])	C(C[5,6]C[5,3x6]C[6]O[5])(H)3	C[5,6](C[5,3x6]C[6,6a]C[3x6]O[5,6])(C[6]C[6]HH)(O[5]C[5,6])(CH3){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[5,3x6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[6,6]O[6]H)(C[5,6]C[6]O[5]C)(O[5,6]C[5,6]){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C(C[5,6]C[5,3x6]C[6]O[5])(H)3	115.2180	0.000	1	115.2180	0.000	1	115.2180	0.000	1	115.2180	0.000	1	112.7240	12.440	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,3x6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C[6]-4:C-4:	C[5,3x6]-4:C[4x6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,3x6]C[5,3x6]C[4x6]H)(C[5]N[5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5,3x6](C[5,3x6]N[5,6,6]C[6,6]H)(C[4x6]C[3x6]C[4x6]O)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,3x6]C[5]C[6])(H)3	C[5,6](C[5,3x6]C[5,3x6]C[4x6]H)(C[5]N[5,6,6]HH)(C[6]C[6]HH)(CH3){1|O<2>,3|H<1>,4|C<4>}	C[5,3x6](C[5,3x6]N[5,6,6]C[6,6]H)(C[4x6]C[3x6]C[4x6]O)(C[5,6]C[5]C[6]C)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,3x6]C[5]C[6])(H)3	110.2300	0.000	1	110.2300	0.000	1	110.2300	0.000	1	110.2300	0.000	1	112.7240	12.440	2	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,4x6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,4x6]-4:C[6]-4:C[5]-3:C-4:	C[5,3x6]-4:C[5,6]-4:C[6,6]-4:O[6,6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,3x6]C[6,6]O[6,6])(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,4x6](C[5,3x6]C[3x6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,3x6]C[6,6]O[6,6])(C[6]C[6]HH)(C[5]O[5]O)(CH3){4|C<4>,4|H<1>}	C[5,4x6](C[5,3x6]C[3x6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(O[6,6]C[6,6]){1|O<1>,4|C<4>,8|H<1>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	116.9310	0.000	1	116.9310	0.000	1	116.9310	0.000	1	116.9310	0.000	1	114.3397	2.524	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,4x6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,4x6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-3:C[3x6]-4:C[5,6]-4:C[6,6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5,4x6](C[5,6,6]C[4x6]N[5])(C[3x6]C[4x6]C[6]O)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5,4x6](C[5,6,6]C[4x6]N[5])(C[3x6]C[4x6]C[6]O)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH){10|H<1>,4|C<4>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	113.9263	1.366	3	113.9263	1.866	3	113.9263	1.866	3	113.9263	1.866	3	114.3397	2.524	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,4x6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,4x6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[3x6]-4:C[5,6]-4:C[6,6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5,4x6](C[5,6,6]C[4x6]N[5]H)(C[3x6]C[4x6]C[6]O)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C[5,4x6](C[5,6,6]C[4x6]N[5]H)(C[3x6]C[4x6]C[6]O)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH){1|C<3>,1|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	113.0530	0.000	1	113.6640	0.747	2	113.6640	0.747	2	113.6640	0.747	2	114.3397	2.524	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,4x6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,4x6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[3x6]-4:C[5,6]-4:C[6,6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5,4x6](C[5,6,6]C[4x6]N[5]H)(C[3x6]C[4x6]C[6]O)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,1|S<4>,4|C<4>,5|H<1>}	C[5,4x6](C[5,6,6]C[4x6]N[5]H)(C[3x6]C[4x6]C[6]O)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH){10|H<1>,1|S<4>,4|C<4>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	114.2750	0.000	1	113.6640	0.747	2	113.6640	0.747	2	113.6640	0.747	2	114.3397	2.524	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[6]-3:N[5]-3:C-4:	C[3x5,6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	C[5,5,6,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6,6]C[5,5,6]C[6]H)(C[5,6]C[6]N[5]C)(H)	C(C[5,6]C[5,5,6,6]C[6]N[5])(H)3	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,5,6,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6,6]C[5,5,6]C[6]H)(C[5,6]C[6]N[5]C)(H){1|O<1>,1|S<4>,2|C<3>,5|H<1>}	C(C[5,6]C[5,5,6,6]C[6]N[5])(H)3	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,5,6,6]-4:C[5]-4:O[6]-2:C-4:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]O)(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5,5,6,6](C[5,5,6]C[5]C[6]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]C)(OH)	C(C[5,6]C[5,5,6,6]C[5]O[6])(H)3	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]O)(C[5]C[5]HH)(O[6]C[6])(CH3){1|O<2>,3|H<1>,5|C<4>}	C[5,5,6,6](C[5,5,6]C[5]C[6]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]C)(OH){3|C<4>,8|H<1>}	C(C[5,6]C[5,5,6,6]C[5]O[6])(H)3	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5,5,6,6]-4:C[4,5,6]-4:C-4:O-2:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH)	C[5,5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,6]C[4,5,6]CO)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH){4|C<4>,4|H<1>}	C[5,5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,6]C[4,5,6]CO)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	112.7371	0.422	7	112.7371	0.178	7	112.6812	0.248	9	112.6812	0.248	9	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5,5,6,6]-4:C[4,5,6]-4:C-4:O-2:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH)	C[5,5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,6]C[4,5,6]CO)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH){4|C<4>,4|H<1>}	C[5,5,6,6](C[3x5,6]C[4,5,5,6]C[5,5]H)(C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,6]C[4,5,6]CO)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	112.4855	0.904	2	112.4855	0.818	2	112.6812	0.248	9	112.6812	0.248	9	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:4:3:	3:4:2:4:	4:2:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[5,6,6]-3:C[5,6]-4:O[5,5]-2:C[6]-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO)	C[5,5,6,6](C[5,6,6]C[5,6]C[6])(C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[6]C[6,6]HH)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6])(C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[6]C[6,6]HH){2|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1	111.7420	0.000	1	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:4:3:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[3x5,6]-4:C[5,6]-4:O[5,6]-2:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO)	C[5,5,6,6](C[3x5,6]C[5,5,6]C[5,6]O[5])(C[5,6]C[5,6]CC)(O[5,6]C[5,6])(C[6]C[6]HH)	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5,6,6](C[3x5,6]C[5,5,6]C[5,6]O[5])(C[5,6]C[5,6]CC)(O[5,6]C[5,6])(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-4:	N[5,5,6]-3:C[5a,6]-3:C[5,6]-3:C[5,6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]HH)(CH3)2	C[5,5,6,6](N[5,5,6]C[5,5,6,6]C[6])(C[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6,6]O)(C[5,6]C[5,6]CC)	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]HH)(CH3)2{1|C<4>,1|O<1>,2|C<3>,2|N<3>}	C[5,5,6,6](N[5,5,6]C[5,5,6,6]C[6])(C[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6,6]O)(C[5,6]C[5,6]CC){2|C<4>,3|C<3>,5|H<1>}	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	111.8750	2.626	2	111.8750	6.897	2	111.8750	6.897	2	111.8750	6.897	2	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	C	4:4:4:4:	4:4:4:3:	4:2:1:1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:N[5]-3:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(CHHO)	C[5,5,6,6](C[5,5,6]C[6,6a]C[5]2)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5]C[5]C)	C(C[5,6]C[5,5,6,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(CHHO){2|C<3>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,5,6]C[6,6a]C[5]2)(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5]C[5]C){1|O<1>,1|O<2>,2|C<3>,9|H<1>}	C(C[5,6]C[5,5,6,6]C[5]C[6])(OH)(H)2	116.4320	0.000	1	116.4320	0.000	1	116.4320	0.000	1	116.4320	0.000	1	112.6390	1.827	16	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5]C[5])(O[6]C[6])(CH3)	C[5,5,6](C[5,6]O[5]O[6]C)(C[5,6]C[5,6]CH)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]O[5]O[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5]C[5])(O[6]C[6])(CH3){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5,5,6](C[5,6]O[5]O[6]C)(C[5,6]C[5,6]CH)(C[5,5]C[5]2H)(H){1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]O[5]O[6])(H)3	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:2:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:O[6]-2:O[5]-2:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(O[6]C[6,6])(O[5]C[5])(CH3)	C[5,5,6](C[5,5,6,6]C[5,5,6]C[6,6]C[5])(C[5,6]O[5]O[6]C)(C[5]C[5]HH)(C[5]C[5]O)	C(C[5,6]C[5,5,6]O[5]O[6])(H)3	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(O[6]C[6,6])(O[5]C[5])(CH3){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[5,5,6](C[5,5,6,6]C[5,5,6]C[6,6]C[5])(C[5,6]O[5]O[6]C)(C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]O[5]O[6])(H)3	114.6405	0.161	2	114.6405	0.026	2	114.6405	0.026	2	114.6405	0.026	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:1:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:H-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CH)(O[5,6]C[5,6])(CHHO)	C(C[5,6]C[5,5,6]O[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(O[5,6]C[5,5,6])(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CH)(O[5,6]C[5,6])(CHHO){1|N<3>,2|H<1>}	C(C[5,6]C[5,5,6]O[5,6]H)(H)3	117.9460	0.000	1	117.9460	0.000	1	117.9460	0.000	1	117.9460	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	3:3:4:1:	4:1:1:1:	C[5,5,6]-4:S[5,6]-2:C-4:C-4:	N[5,5,6]-3:C[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]N[5,5,6]C[5,5]H)(S[5,6]C[5,5,6])(CH3)2	C[5,5,6](N[5,5,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]O)(C[5,6]S[5,6]CC)(H)	C(C[5,6]C[5,5,6]S[5,6]C)(H)3	C[5,6](C[5,5,6]N[5,5,6]C[5,5]H)(S[5,6]C[5,5,6])(CH3)2{1|H<1>,1|O<1>,2|C<4>}	C[5,5,6](N[5,5,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]O)(C[5,6]S[5,6]CC)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]S[5,6]C)(H)3	112.1105	2.596	2	112.1105	6.738	2	112.1105	6.738	2	112.1105	6.738	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:2:4:1:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,6]-4:O[5,5]-2:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(O[5,6]C[5,5,3x6])(CH3)2	C[5,5,6](C[5,6]C[5,5,3x6]HH)(O[5,5]C[5,5,3x6])(C[5,6]O[5,6]CC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(O[5,6]C[5,5,3x6])(CH3)2{2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,5,3x6]HH)(O[5,5]C[5,5,3x6])(C[5,6]O[5,6]CC)(H){1|O<2>,2|C<4>}	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	112.8515	4.604	2	112.8515	21.197	2	112.8515	21.197	2	112.8515	21.197	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C[6a]-3:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(O[5,6]P[3x5,6])(CF3)2	C[5,5,6](C[5,6]O[5,6]C[6a]H)(C[5,6]O[5,6]CC)(O[5,5]P[3x5,6])(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]O[5,6]C)(F)3	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(O[5,6]P[3x5,6])(CF3)2{1|H<1>,3|C<3>,3|O<2>}	C[5,5,6](C[5,6]O[5,6]C[6a]H)(C[5,6]O[5,6]CC)(O[5,5]P[3x5,6])(C[6a]C[6a]2){2|H<1>,2|O<2>,4|C<3>}	C(C[5,6]C[5,5,6]O[5,6]C)(F)3	114.2945	2.357	2	114.2945	5.554	2	114.2945	5.554	2	114.2945	5.554	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CCHH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CCHH)(CH3){1|C<4>,2|O<2>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CC)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	110.5840	0.083	2	110.5840	0.007	2	110.5840	0.007	2	112.9187	6.250	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(O[5,6]C[5,5,6])(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]C[6]O[6])(C[5,6]C[5,6]HH)(C[5,6]O[5,6]CC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(O[5,6]C[5,5,6])(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[6]O[6])(C[5,6]C[5,6]HH)(C[5,6]O[5,6]CC)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	115.1795	0.586	2	115.1795	0.344	2	115.1795	0.344	2	112.9187	6.250	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(CCHH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]CC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(CCHH)(CH3){1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]CC)(H){1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]O[5,6]C)(H)3	115.2020	0.000	1	115.2020	0.000	1	115.2020	0.000	1	112.9187	6.250	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]C)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]O[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]C)(C[5,5]C[5]2H)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]O[6])(H)3	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	112.9187	6.250	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CCHH)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(CC[4,5]HO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CCHH)(CH3){1|C<4>,2|O<2>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]CC)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]O[5,6]C)(CC[4,5]HO)(H)2	116.9800	0.563	2	116.9800	0.317	2	116.9800	0.317	2	115.7500	4.697	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(CCHH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]CC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(CCHH)(CH3){1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]HH)(C[5,6]O[5,6]CC)(H){1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]O[5,6]C)(CCHH)(H)2	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	115.7500	4.697	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:2:4:	4:4:2:2:	4:1:1:1:	C[5,5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[6]C[6]H)(O[5]N[5])(CH3)	C[5,5,6](C[5,6]C[6]N[5]H)(C[5,6]C[6]O[5]C)(O[5]C[5])2	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[6]C[6]H)(O[5]N[5])(CH3){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5,5,6](C[5,6]C[6]N[5]H)(C[5,6]C[6]O[5]C)(O[5]C[5])2{2|C<3>,7|H<1>}	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	115.7400	0.000	1	115.7400	0.000	1	115.7400	0.000	1	115.7400	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:2:4:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[6]-3:O[5]-2:C-4:	C[3x5,6]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[6]C[6]H)(O[5]C[5])(CH3){1|O<1>,3|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]O)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	115.2580	0.000	1	115.2580	0.000	1	115.2580	0.000	1	115.2580	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,5,6](C[5,5,6]O[5,6]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]C)(H)	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]O[5,6]C[5]C[6])(C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]C)(H){2|O<1>,3|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	113.5910	0.000	1	113.5910	0.000	1	113.5910	0.000	1	113.5910	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:3:4:	4:3:3:3:	4:4:4:3:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:C-4:	C[5,6]-4:N[5,6]-3:N[5]-3:N[5]-3:	C[5,6]-4:C-4:C-4:C-3:	C[5,6](C[5,5,6]N[5,6]N[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)(CC3)	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C[5,6](C[5,5,6]N[5,6]N[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)(CC3){2|H<1>,2|O<2>,5|C<3>}	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H){1|H<1>,2|O<1>,4|C<3>}	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5]-3:N[6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5]C[5]O)(N[6]C[6]C)(CH3)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]N[6]C)(N[5]C[5,6a]H)(H)	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	C[5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5]C[5]O)(N[6]C[6]C)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]N[6]C)(N[5]C[5,6a]H)(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	115.4140	0.000	1	115.4140	0.000	1	116.5830	1.128	3	116.5830	1.128	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5]-3:N[6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5]C[5]O)(N[6]C[6]H)(CH3)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]N[6]C)(N[5]C[5,6a]H)(H)	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	C[5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5]C[5]O)(N[6]C[6]H)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]N[6]C)(N[5]C[5,6a]H)(H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]N[6])(H)3	117.1675	0.455	2	117.1675	0.207	2	116.5830	1.128	3	116.5830	1.128	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]C)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[6]N[5])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]C)(C[5,5]C[5]2H)(H){1|O<1>,1|S<4>,2|C<3>,5|H<1>}	C(C[5,6]C[5,5,6]C[6]N[5])(H)3	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:1:	3:4:4:4:	4:3:1:1:	C[5,5,6]-4:N[5,5,6]-3:C-4:H-1:	C[5,6,6a]-3:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(N[5,5,6]C[3x5,6]S[5])(CCHH)(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(N[5,5,6]C[3x5,6]S[5])(CCHH)(H){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[3x5,6]CH)(C[5,6]N[5,5,6]CH)(CH3){1|H<1>,1|S<4>,3|C<3>}	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:1:	4:2:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CCHH)(H)	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHN)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CCHH)(H){1|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHN)(H)2	116.3030	0.000	1	116.3030	0.000	1	116.3030	0.000	1	116.3030	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:1:	4:3:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:H-1:	C[5,5]-4:C[5,6]-3:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6,6]O)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6,6]HO)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]CH)(OC)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6,6]O)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,5]C[5,5,6,6]HO)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]CH)(OC){1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	118.0090	0.612	8	118.0090	0.374	8	118.0090	0.374	8	118.0090	0.374	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CCHH)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|O<1>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	121.0430	0.000	1	121.0430	0.000	1	121.0430	0.000	1	121.0430	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	3:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[6]-3:C[5]-4:C-4:	N[5,6]-3:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]O)(C[5]C[5]HH)(CCHH)	C[5,5,6](N[5,6]C[6,6]C[5])(C[5,6]C[5]C[6]C)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]O)(C[5]C[5]HH)(CCHH){4|C<4>,4|H<1>}	C[5,5,6](N[5,6]C[6,6]C[5])(C[5,6]C[5]C[6]C)(C[5,5]C[5]2H)(H){1|C<3>,1|O<1>,2|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	113.7970	0.000	2	113.7970	0.000	2	113.7970	0.000	2	113.7970	0.000	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:2:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]O)(CH3)2	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]O)(CH3)2{1|C<4>,1|H<1>}	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6,6])(CH3){1|H<1>,1|O<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.8255	2.491	2	113.8255	6.206	2	113.8255	6.206	2	113.8255	6.206	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[6,6a]-3:C[5]-4:C-4:	C[5,6]-4:C[5,5]-3:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,6]C[6,6a]C[5]C)(C[5,5]C[5]2)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5,6]C[5,5,6]C[6,6a]C[5])(H)3	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(CH3){1|C<4>,4|C<3>,7|H<1>}	C[5,5,6](C[5,6]C[6,6a]C[5]C)(C[5,5]C[5]2)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,6|H<1>}	C(C[5,6]C[5,5,6]C[6,6a]C[5])(H)3	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CC)(CHHO)	C[5,5,6](C[5,6]C[5,6]C[6a]C)(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CC)(CHHO){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6a]C)(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OH)(H)2	106.0995	0.373	2	106.0995	0.139	2	106.0995	0.139	2	106.0995	0.139	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,6a]-3:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5,6a]O)(C[5]N[5]O)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,1|N<3>,2|O<1>,3|C<3>,4|H<1>}	C[5,5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5,6a]O)(C[5]N[5]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6a]C[6])(H)3	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CH3)2{1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.3887	2.145	6	112.3887	4.601	6	112.2717	5.943	15	112.2717	5.943	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6])(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6])(CH3)2{1|C<3>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	108.6220	1.793	2	108.6220	3.216	2	112.2717	5.943	15	112.2717	5.943	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CH3)2{1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.8200	3.007	2	113.5867	7.535	4	112.2717	5.943	15	112.2717	5.943	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CH3)2{2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.3535	3.654	2	113.5867	7.535	4	112.2717	5.943	15	112.2717	5.943	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHHO)(CH3){2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.7177	0.266	3	112.7177	0.071	3	112.2717	5.943	15	112.2717	5.943	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHHO)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CHHO)(CH3){2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(H)2	115.5103	1.266	3	115.5103	1.604	3	115.5103	1.604	3	115.5103	1.604	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]C)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]Br2)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(OH)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[5,5,6]C)(CH3)2{2|Br<1>,1|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]Br2)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(OH){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	111.9480	0.653	2	111.9480	0.427	2	111.9480	0.427	2	112.8413	2.608	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6])(C[5]O[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6])(C[5]O[5]HH)(CH3){1|O<1>,3|H<1>,5|C<4>}	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5]){10|H<1>,1|C<4>,2|C<3>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	114.6280	0.000	1	114.6280	0.000	1	114.6280	0.000	1	112.8413	2.608	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[6]-3:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[3,6]O)(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5,5]HH)(C[6]C[3,6]CH)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[3,6]O)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5,5]HH)(C[6]C[3,6]CH){1|O<1>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	115.9160	0.588	2	115.9160	0.346	2	115.9160	0.346	2	115.9160	0.346	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(O[5]N[5])(CH3)	C[5,5,6](C[5,6]C[6]O[5]C)(C[5,6]C[6]O[5]H)(C[5,5]C[5]N[5])(H)	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(O[5]N[5])(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5,5,6](C[5,6]C[6]O[5]C)(C[5,6]C[6]O[5]H)(C[5,5]C[5]N[5])(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,6]C[5]2C[6])(O[5]C[5,5])(CH3)	C[5,5,6](C[3x5,6]C[5,5]2C[6])(C[5,6]C[5,6]O[5]C)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]O[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,6]C[5]2C[6])(O[5]C[5,5])(CH3){2|C<3>,5|C<4>,7|H<1>}	C[5,5,6](C[3x5,6]C[5,5]2C[6])(C[5,6]C[5,6]O[5]C)(C[5]C[5,5]HH)(H){1|C<3>,2|O<2>,4|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]O[5])(H)3	114.1740	0.000	1	114.1740	0.000	1	114.1740	0.000	1	113.5580	0.228	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[6]C[6]HH)(O[5]C[5,6])(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[5]C[6])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[6]C[6]HH)(O[5]C[5,6])(CH3){2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]C[6])(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]HH)(H){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	113.5580	0.228	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,5,6](C[5,6]C[6]O[5]C)(C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[5,5,6](C[5,6]C[6]O[5]C)(C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(H){1|C<4>,2|O<1>,3|H<1>}	C(C[5,6]C[5,5,6]C[6]O[5])(H)3	113.3775	0.416	2	113.3775	0.173	2	113.3775	0.173	2	113.5580	0.228	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[6,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]O[6]H)(O[5]C[5])(CH3)	C[5,5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6,6]O[5]C)(C[5]C[5]HO)(O[5]C[5])	C(C[5,6]C[5,5,6]C[6,6]O[5])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]O[6]H)(O[5]C[5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6,6]O[5]C)(C[5]C[5]HO)(O[5]C[5]){1|O<1>,3|C<4>,3|H<1>,3|O<2>}	C(C[5,6]C[5,5,6]C[6,6]O[5])(H)3	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O-2:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6])(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6])(CH3){2|H<1>,3|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	114.2220	0.000	1	114.2220	0.000	1	114.2220	0.000	1	114.2220	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	3:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6,6a]-3:C[5,6]-4:C[5]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]C[5]2)(C[5]C[5]CC)(C[6]C[6]H)(CH3)	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6,6a]C[5]2)(C[5]C[5]CC)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]O){2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.6485	0.298	2	112.6485	0.089	2	112.6485	0.089	2	112.6485	0.089	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	3:4:4:4:	4:4:1:1:	C[5,5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,5]-3:C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CCHH)	C[5,5,6](C[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(C[5,6]C[5]N[6]C)(C[5]C[5]HH)	C(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CCHH){1|C<3>,4|C<4>,6|H<1>}	C[5,5,6](C[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(C[5,6]C[5]N[6]C)(C[5]C[5]HH){1|C<3>,5|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	115.6645	0.487	2	115.6645	0.237	2	115.6645	0.237	2	115.6645	0.237	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:3:4:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:N[5,6]-3:C[5,5]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[5,5,6](C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(C[5,5]C[5]2H)(H){2|C<4>,2|O<1>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	109.9870	0.000	2	109.9870	0.000	2	109.9870	0.000	2	109.9870	0.000	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5,5]C[5]2H)(H){1|C<3>,2|O<1>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	109.9970	0.000	1	109.5740	0.358	2	109.5740	0.358	2	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5,5]C[5]2H)(H){2|C<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	109.1510	0.000	1	109.5740	0.358	2	109.5740	0.358	2	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(C[5]O[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(C[5]O[5]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]CH)(H){1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	117.5757	0.351	4	117.1980	0.436	6	117.4800	0.920	7	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(C[5]O[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(C[5]O[5]O)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]CH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	116.4425	0.312	2	117.1980	0.436	6	117.4800	0.920	7	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(C[5]O[5]O)(CH3)	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]HS)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[6]C[6]HO)(C[5]O[5]O)(CH3){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]HS)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	119.1720	0.000	1	119.1720	0.000	1	117.4800	0.920	7	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(C[5]O[5]O)(CH3)	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]C)2(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(C[5]O[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]C)2(H){1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	109.1650	0.000	1	109.1650	0.000	1	109.1650	0.000	1	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5,5]C[5]2C)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){4|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5,5]C[5]2C)(H){1|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	111.6880	0.000	1	111.6880	0.000	1	111.6880	0.000	1	114.7601	15.220	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH)	C[5,5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH){1|C<3>,3|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,2|O<1>,5|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	112.3255	2.505	2	112.3255	6.276	2	112.3255	6.276	2	112.3255	6.276	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[3,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3,5,6]C[5]2)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]C[5]O)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3,5,6]C[5]2)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|C<4>,7|H<1>}	C[5,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|O<1>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	111.0195	0.153	2	111.0195	0.024	2	111.0195	0.024	2	111.0195	0.024	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CH3)	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5,5]HH)(C[6]C[6]CH)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5,5]HH)(C[6]C[6]CH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	116.2435	0.138	2	116.2435	0.019	2	116.2435	0.019	2	113.8503	4.702	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<4>,3|C<3>}	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Cr<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	114.0540	0.000	1	113.4488	1.992	4	113.4488	1.992	4	113.8503	4.702	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<4>,3|C<3>}	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|H<1>,1|O<2>,1|W<6>,2|C<4>,3|C<3>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	114.0400	0.000	1	113.4488	1.992	4	113.4488	1.992	4	113.8503	4.702	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3)	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6a]O[6]H)(C[5]C[5]C)(CH3){1|H<1>,1|O<2>,1|P<4>,2|C<4>,3|C<3>}	C[5,5,6](C[5,6]P[5,6]C[6a]H)(C[5,5]C[5]O[5]C)(C[5,6]C[5]C[6]C)(CH3){1|Mo<6>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.8505	2.132	2	113.4488	1.992	4	113.4488	1.992	4	113.8503	4.702	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[5]C[5]HO)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,2|O<2>,7|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[5]C[5]HO){1|C<3>,1|C<4>,2|O<1>,5|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	113.8503	4.702	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	3:3:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]HH)(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]S)(C[5,6]C[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]HH)(H){1|H<1>,1|S<4>,2|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]S)(C[5,6]C[5,6]CH)(H){2|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)2	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	3:4:2:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|H<1>,2|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){2|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	111.7350	0.242	2	111.7350	0.058	2	111.7350	0.058	2	111.7350	0.058	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:2:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:Br-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(Br)	C[5,5,6](C[5,6]C[5,6]BrC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(Br){1|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]BrC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	112.0687	0.514	3	112.0687	0.264	3	112.0687	0.264	3	112.9530	3.071	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:2:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){1|Br<1>,1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	114.9740	1.544	2	114.9740	2.385	2	113.8373	5.068	3	112.9530	3.071	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:2:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	111.5640	0.000	1	111.5640	0.000	1	113.8373	5.068	3	112.9530	3.071	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:2:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	114.3360	0.000	1	114.3360	0.000	1	114.3360	0.000	1	114.3360	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-3:O[5,5]-2:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CF3)(H)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]Br)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CF3)(H){1|Br<1>,1|C<3>,1|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]Br)(O[5,5]C[5,5,6])(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	113.2065	0.165	2	113.2065	0.027	2	113.2065	0.027	2	113.2065	0.027	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6,6]-4:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,5,6](C[5,6,6]C[5,6,6]C[6,6a]H)(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(H)2	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]C[6,6a]H)(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(H){1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(H)2	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]O[5,6]H)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CH)(C[5]N[5]O)	C(C[5,6]C[5,5,6]2H)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]O[5,6]H)(CH3)(H){1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CH)(C[5]N[5]O){1|N<2>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]2H)(H)3	116.4950	0.000	1	116.4950	0.000	1	116.4950	0.000	1	116.4950	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]O[5,6]H)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]CH)(O[5,6]C[5,6])(H)	C(C[5,6]C[5,5,6]2H)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]O[5,6]H)(CH3)(H){1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,5,6]CH)(O[5,6]C[5,6])(H){1|C<2>,1|N<2>,2|C<3>}	C(C[5,6]C[5,5,6]2H)(H)3	116.1880	0.000	1	116.1880	0.000	1	116.1880	0.000	1	114.2115	7.813	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HI)(CF3)(H)	C[5,5,6](C[5,6]C[5,6]CH)2(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HI)(CF3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)2(O[5,5]C[5,5,6])(H){1|C<3>,1|I<1>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	114.2115	7.813	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<3>,1|O<1>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	117.2840	0.000	1	117.2840	0.000	1	117.2840	0.000	1	114.2877	7.272	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	112.0560	0.000	1	112.0560	0.000	1	112.7895	1.076	2	114.2877	7.272	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	113.5230	0.000	1	113.5230	0.000	1	112.7895	1.076	2	114.2877	7.272	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:1:	4:4:4:4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H)	C[5,5,6](C[5,6]C[5,6]C[6a]C)(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,5,6](C[5,6]C[5,6]C[6a]C)(C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	121.4370	0.337	2	121.4370	0.113	2	121.4370	0.113	2	121.4370	0.113	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	114.4990	0.000	1	114.4990	0.000	1	114.4990	0.000	1	114.4990	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:4:	4:4:4:4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H){2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	120.8295	0.873	2	120.8295	0.763	2	121.0716	0.313	5	121.0716	0.313	5	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:2:4:	4:4:4:4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H){2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	121.2330	0.385	3	121.2330	0.148	3	121.0716	0.313	5	121.0716	0.313	5	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]2)(CF3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6,6]H)(F)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]2)(CF3)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(F)3	114.7230	0.078	2	114.7230	0.006	2	114.7230	0.006	2	113.6137	0.996	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	As[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]As[5,5]C[5,6]H)(C[5,6]C[5,5,6]HP)(CH3)(H)	C[5,5,6](As[5,5]C[5,5,6]C[6a]Pd)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]As[5,5]C[5,6]H)(C[5,6]C[5,5,6]HP)(CH3)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C[5,5,6](As[5,5]C[5,5,6]C[6a]Pd)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(H){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	112.7495	0.450	2	112.7495	0.203	2	112.7495	0.203	2	113.6137	0.996	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	113.4913	0.957	4	113.4913	0.915	4	113.4913	0.915	4	113.6137	0.996	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:Cl-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,5]C[5,5,6]Cl2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H){4|Cl<1>,1|C<3>}	C[5,5,6](C[5,5]C[5,5,6]Cl2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl){2|Cl<1>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	113.7521	2.346	8	113.7521	5.503	8	113.2147	4.282	12	113.3199	3.181	17	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:Cl-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,5]C[5,5,6]OO)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H){2|Cl<1>,1|C<3>,2|O<2>}	C[5,5,6](C[5,5]C[5,5,6]OO)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl){2|Cl<1>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	112.1400	0.742	4	112.1400	0.550	4	113.2147	4.282	12	113.3199	3.181	17	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	113.8935	0.030	2	113.8935	0.001	2	113.5722	0.835	5	113.3199	3.181	17	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OS)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OS)(H)2	112.9270	1.372	2	112.9270	1.882	2	113.5722	0.835	5	113.3199	3.181	17	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHO)(H)	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	114.2200	0.000	1	114.2200	0.000	1	113.5722	0.835	5	113.3199	3.181	17	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	P[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HP)(CCHH)(H)	C[5,5,6](P[5,5]C[5,5,6]C[6a]Pd)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HP)(CCHH)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C[5,5,6](P[5,5]C[5,5,6]C[6a]Pd)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(H){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[3x5]-4:C[5,6]-4:C[5,6]-3:Cl-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,5,6](C[3x5]C[5,5,6]O[5]2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|O<2>}	C[5,5,6](C[3x5]C[5,5,6]O[5]2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl){2|Cl<1>,1|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	113.2515	0.517	2	113.2515	0.267	2	113.2515	0.267	2	112.9085	2.387	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[3x5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,5,6](C[3x5]C[5,5,6]O[5]2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,2|H<1>,2|O<2>}	C[5,5,6](C[3x5]C[5,5,6]O[5]2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	112.6077	2.169	4	112.6077	4.703	4	112.6077	4.703	4	112.9085	2.387	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:Cl-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]Cl2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){4|Cl<1>,1|C<3>}	C[5,5,6](C[5,5]C[5,5,6]Cl2)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl){2|Cl<1>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	111.5125	0.767	2	111.5125	0.589	2	112.8700	2.812	4	112.9085	2.387	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:Cl-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]Cl)(Cl){2|Cl<1>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	114.2275	0.691	2	114.2275	0.477	2	112.8700	2.812	4	112.9085	2.387	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	113.5800	0.000	1	113.5800	0.000	1	113.5800	0.000	1	112.9085	2.387	11	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:1:	4:4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	112.9100	0.000	1	112.9100	0.000	1	112.9100	0.000	1	112.9100	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:2:	4:4:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-2:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CCHO)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(C[5]O[5]O)(CN)	C(C[5,6]C[5,5,6]2H)(CHHO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CCHO)(H){1|C<4>,1|I<1>,1|O<1>,1|O<2>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(C[5]O[5]O)(CN){1|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]2H)(CHHO)(OC)(H)	115.0380	0.000	1	115.0380	0.000	1	115.0380	0.000	1	115.0380	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	111.6810	0.000	1	112.1070	0.363	2	112.1070	0.363	2	112.1070	0.363	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<4>,1|S<1>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	112.5330	0.000	1	112.1070	0.363	2	112.1070	0.363	2	112.1070	0.363	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(OC)(H)	113.0810	0.000	1	113.0810	0.000	1	113.0810	0.000	1	113.0810	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:3:4:2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:C[6a]-3:C-4:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H){1|C<4>,1|O<1>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	115.5390	0.253	2	115.5390	0.064	2	115.5390	0.064	2	115.5390	0.064	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:Br-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H){1|Br<1>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrH)(C[5,6]C[5,6]CH)(H){1|Br<1>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	114.7030	1.882	2	114.7030	3.543	2	114.7030	3.543	2	113.5352	4.571	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)2(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)2(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	116.5815	1.131	2	116.5815	1.278	2	113.2433	4.884	8	113.5352	4.571	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CH3)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|Pd<3>,1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	111.0320	0.000	1	112.3682	0.839	4	113.2433	4.884	8	113.5352	4.571	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CH3)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|Pd<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	112.8137	0.260	3	112.3682	0.839	4	113.2433	4.884	8	113.5352	4.571	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)2(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)2(H){1|Pd<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	111.6550	0.014	2	111.6550	0.000	2	113.2433	4.884	8	113.5352	4.571	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	C(C[5,6]C[5,5,6]P[5,5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]P[5,5,6]H)(OH)(H)2	119.0905	0.343	2	118.7083	0.497	3	118.0007	0.829	6	118.0007	0.829	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	C(C[5,6]C[5,5,6]P[5,5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]P[5,5,6]H)(OH)(H)2	117.9440	0.000	1	118.7083	0.497	3	118.0007	0.829	6	118.0007	0.829	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	C(C[5,6]C[5,5,6]P[5,5,6]H)(OP)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]P[5,5,6]H)(OP)(H)2	117.2930	0.272	3	117.2930	0.074	3	118.0007	0.829	6	118.0007	0.829	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]H)(CCHH)(H)	C[5,5,6](C[5,5,6]O[5,6]2H)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]H)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5,6](C[5,5,6]O[5,6]2H)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HH)(H){1|Se<2>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	111.5200	0.000	1	111.5200	0.000	1	111.5200	0.000	1	114.5153	5.537	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	118.8430	0.000	1	118.8430	0.000	1	115.3305	24.675	2	114.5153	5.537	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CCHH)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|Pd<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	111.8180	0.000	1	111.8180	0.000	1	115.3305	24.675	2	114.5153	5.537	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHN)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHN)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	115.8110	0.000	1	115.8110	0.000	1	114.7882	0.852	5	114.5153	5.537	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	114.5325	0.837	4	114.5325	0.700	4	114.7882	0.852	5	114.5153	5.537	8	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCHO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCHO)(H){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	116.8750	1.505	2	116.8750	2.264	2	116.8750	2.264	2	117.5723	2.591	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[5a]-3:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[5a]HO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[5a]HO)(H){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	118.9670	0.000	1	118.9670	0.000	1	118.9670	0.000	1	117.5723	2.591	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(H){1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	115.1370	0.000	1	115.1370	0.000	1	115.1370	0.000	1	116.9677	13.953	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HO)(H){1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	120.7717	0.478	3	120.7717	0.229	3	116.7065	20.320	6	116.9677	13.953	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CPdCC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CCHH)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|Pd<5>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CPdCC)(H)2	112.6413	0.997	3	112.6413	0.993	3	116.7065	20.320	6	116.9677	13.953	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:P-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHP)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(PC3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHP)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(PC3)(H)2	118.1680	0.000	1	118.1680	0.000	1	118.1680	0.000	1	116.9677	13.953	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:P-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHP)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	C(C[5,6]C[5,5,6]P[5,5,6]H)(PC[6a]2B)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHP)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]P[5,5,6]H)(PC[6a]2B)(H)2	119.1650	0.000	1	119.1650	0.000	1	119.1650	0.000	1	116.9677	13.953	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CCHO)(H)	C[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HI)(H)	C(C[5,6]C[5,5,6]2H)(CHHO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CCHO)(H){1|C<4>,1|I<1>,1|O<1>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HI)(H){1|C<2>,1|C<3>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]2H)(CHHO)(OC)(H)	115.5740	0.000	1	115.5740	0.000	1	115.5740	0.000	1	117.1415	5.513	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	117.6640	2.575	3	117.6640	6.632	3	117.6640	6.632	3	117.1415	5.513	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCH)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCH)(H){1|C<4>,1|P<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(H)	116.3400	0.000	1	116.3400	0.000	1	116.3400	0.000	1	116.3400	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:C-4:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H)	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H){1|C<4>,1|P<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	118.7655	0.603	2	118.7655	0.364	2	118.7655	0.364	2	118.7655	0.364	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:3:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:C-4:C-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	117.8460	0.000	1	117.8460	0.000	1	117.8460	0.000	1	117.8460	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6]N[5,5,6,6]HH)(CCHH)(H)	C[5,5,6](C[5,5,6]N[5,5,6,6]C[5a,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(OH)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6]N[5,5,6,6]HH)(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]N[5,5,6,6]C[5a,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(OH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(H)2	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HO)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HO)(CH3)(H){2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	116.0550	0.000	1	116.0550	0.000	1	116.0550	0.000	1	116.0550	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|C<3>,2|C<4>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	114.9210	1.078	2	114.1827	1.153	4	114.1827	1.153	4	114.1827	1.153	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){2|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	113.4445	0.343	2	114.1827	1.153	4	114.1827	1.153	4	114.1827	1.153	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H)	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[3x5,6]C[5,5]O)(C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	117.5990	0.000	1	117.5990	0.000	1	117.5990	0.000	1	115.0307	8.225	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H)	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(CH3){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	115.0307	8.225	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H){2|O<2>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CH)(C[5,6]C[5,6,6]HO)(CH3){1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	115.5570	0.000	1	115.5570	0.000	1	115.5570	0.000	1	115.0307	8.225	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OC)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]CO)(O[5]C[5])(CCH)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OC){1|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]CO)(O[5]C[5])(CCH){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,5,6]2O)(H)3	112.1610	0.000	1	112.1610	0.000	1	113.4255	3.198	2	113.8823	0.658	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OH)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]CO)(O[5]C[5])(CCH)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]CO)(O[5]C[5])(CCH){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,5,6]2O)(H)3	114.6900	0.000	1	114.6900	0.000	1	113.4255	3.198	2	113.8823	0.658	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){1|C<3>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	113.8560	0.000	1	114.0650	0.042	5	114.0650	0.042	5	113.8823	0.658	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	114.1172	0.194	4	114.0650	0.042	5	114.0650	0.042	5	113.8823	0.658	7	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:C[5]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,6]C[5]2)(CH3)(OH)	C[5,5,6](C[5,6]C[5,5,6]CO)(C[5,6]C[5]C[6]H)(C[5]C[5,5]O)(C[5]C[5]HH)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,6]C[5]2)(CH3)(OH){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[5,5,6](C[5,6]C[5,5,6]CO)(C[5,6]C[5]C[6]H)(C[5]C[5,5]O)(C[5]C[5]HH){2|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]2O)(H)3	112.3565	0.293	2	112.3565	0.086	2	112.3565	0.086	2	112.3565	0.086	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OC)	C[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CO)(C[5,6]C[5,5,6]HH)(H)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OC){1|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CO)(C[5,6]C[5,5,6]HH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5,6]C[5,5,6]2O)(H)3	113.2800	0.000	1	113.2800	0.000	1	114.4275	2.634	2	113.0690	3.407	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OH)	C[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CO)(C[5,6]C[5,5,6]HH)(H)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CO)(C[5,6]C[5,5,6]HH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5,6]C[5,5,6]2O)(H)3	115.5750	0.000	1	115.5750	0.000	1	114.4275	2.634	2	113.0690	3.407	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,6]C[5]2)(CH3)(OH)	C[5,5,6](C[5,6]C[5,5,6]CO)(C[5,6]C[5]C[6]O)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,6]C[5]2)(CH3)(OH){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[5,5,6](C[5,6]C[5,5,6]CO)(C[5,6]C[5]C[6]O)(C[5,5]C[5]2H)(H){1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]2O)(H)3	112.0310	0.000	1	111.7105	0.205	2	111.7105	0.205	2	113.0690	3.407	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,6]C[5]2)(CH3)(OH)	C[5,5,6](C[5,6]C[5,5,6]CO)(C[5,6]C[5]C[6]O)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]2O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,6]C[5]2)(CH3)(OH){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[5,5,6](C[5,6]C[5,5,6]CO)(C[5,6]C[5]C[6]O)(C[5,5]C[5]2H)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]2O)(H)3	111.3900	0.000	1	111.7105	0.205	2	111.7105	0.205	2	113.0690	3.407	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OC)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OC){3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	113.6100	0.000	1	113.6100	0.000	1	114.8860	1.413	3	114.8860	1.413	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3)	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OH){1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CO)(C[5,6]C[5,6]CO)(C[5,6]C[5,6]HH)(CH3){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	115.5240	0.619	2	115.5240	0.384	2	114.8860	1.413	3	114.8860	1.413	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:2:2:4:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,6]-4:S-2:H-1:H-1:	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO)	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO){1|C<4>,3|C<3>}	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	109.8710	0.000	1	109.8710	0.000	1	109.8315	0.003	2	109.8315	0.003	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:2:2:4:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C[5,6]-4:S-2:H-1:H-1:	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO)	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO){1|C<3>,1|C<4>}	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(CH3){1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	109.7920	0.000	1	109.7920	0.000	1	109.8315	0.003	2	109.8315	0.003	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:3:3:3:	4:4:4:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C[5,6]-3:C[5]-3:C[5]-3:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]H)(CCCH)(CCH)	C[5,5,6](C[5,6]C[5,6]CC)(C[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[5]N[5]C)	C(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]H)(CCCH)(CCH){1|H<1>,1|N<2>,5|C<3>}	C[5,5,6](C[5,6]C[5,6]CC)(C[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[5]N[5]C){1|H<1>,6|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO)	C[5,5,6](C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	106.3205	0.708	2	106.3205	0.501	2	106.3205	0.501	2	106.3205	0.501	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[3,5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){1|C<3>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	109.2810	0.000	1	109.2810	0.000	1	109.2810	0.000	1	108.9805	0.181	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	108.6800	0.000	1	108.6800	0.000	1	108.6800	0.000	1	108.9805	0.181	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:3:1:	4:3:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	110.1300	0.000	1	110.1300	0.000	1	110.1300	0.000	1	110.1300	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:3:1:	4:3:4:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-3:C-4:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	112.3050	0.000	1	112.3050	0.000	1	112.3050	0.000	1	112.3050	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[3,5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){1|C<3>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	112.4840	1.083	2	112.4840	1.174	2	112.4840	1.174	2	112.2998	0.818	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	112.1155	1.070	2	112.1155	1.145	2	112.1155	1.145	2	112.2998	0.818	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	3:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-3:C[5,6]-4:C[5]-3:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,6,6]C[5,6]C[6,6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5,6]C[6])(H)3	C[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|O<1>,3|C<4>,5|H<1>}	C[5,5,6](C[5,6,6]C[5,6]C[6,6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[5]O[5]O){3|H<1>,7|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[6])(H)3	110.6490	0.000	1	110.6490	0.000	1	110.6490	0.000	1	110.6490	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	3:4:4:4:	4:2:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-3:C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(C[6]C[6]CH)(CHHO)	C[5,5,6](C[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(C[5,6]C[5]N[6]C)(C[5]C[5]HH)	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(C[6]C[6]CH)(CHHO){1|C<3>,1|N<3>,3|C<4>,6|H<1>}	C[5,5,6](C[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(C[5,6]C[5]N[6]C)(C[5]C[5]HH){1|C<3>,5|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(H)2	114.4430	0.717	2	114.4430	0.514	2	114.4430	0.514	2	114.4430	0.514	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:2:2:2:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5,6]-2:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]O[5,6]O[5]2)(C[5]C[5,6]HH)(C[6]C[5,6]CH)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(O[5,6]C[5,5,6])(O[5]C[5,5])(O[5]C[5,6])	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]O[5,6]O[5]2)(C[5]C[5,6]HH)(C[6]C[5,6]CH)(CH3){1|C<3>,1|H<1>,4|C<4>}	C[5,5,6](C[5,6]C[5]C[6]C)(O[5,6]C[5,5,6])(O[5]C[5,5])(O[5]C[5,6]){1|O<2>,4|H<1>,5|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.7390	0.000	1	110.7390	0.000	1	110.7390	0.000	1	110.7390	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3)	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3){1|C<3>,2|C<4>}	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	107.0760	0.247	2	107.0760	0.061	2	108.5150	5.668	4	108.5150	5.668	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CH3)2	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|O<1>,2|C<4>}	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	109.9540	2.943	2	109.9540	8.661	2	108.5150	5.668	4	108.5150	5.668	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:2:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3)	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3){1|C<3>,2|C<4>}	C[5,5,6](C[5,6]C[5,6]CC)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	111.1945	0.313	2	111.1945	0.098	2	111.1945	0.098	2	111.1945	0.098	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6a]-3:C[5,6a]-3:C[5,6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]2)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])2(C[5,6]C[5,5,6]CC)	C(C[5,6]C[5,5,6]2C)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]2)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{2|C<4>,4|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6a]C[5,6a]C[6a])2(C[5,6]C[5,5,6]CC){1|C<4>,1|O<2>,4|C<3>,6|H<1>}	C(C[5,6]C[5,5,6]2C)(H)3	113.8250	0.912	2	113.8250	0.832	2	113.8250	0.832	2	113.8250	0.832	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(CH3)2	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CC)(O[5]C[5])(H)	C(C[5,6]C[5,5,6]2C)(H)3	C[5,6](C[5,5,6]C[3x5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CC)(O[5]C[5])(H){1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]2C)(H)3	112.3534	3.548	8	112.3534	12.585	8	112.3534	12.585	8	112.1080	11.207	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5,6]C[5,6]O[5,5]H)(CH3)2	C[5,5,6](C[5,6]C[5,5,6,6]HH)(C[5,6]C[5,5,6]CC)(O[5,5]C[3x5,6])(H)	C(C[5,6]C[5,5,6]2C)(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5,6]C[5,6]O[5,5]H)(CH3)2{1|C<4>,2|H<1>,3|C<3>}	C[5,5,6](C[5,6]C[5,5,6,6]HH)(C[5,6]C[5,5,6]CC)(O[5,5]C[3x5,6])(H){1|C<4>,1|O<2>,3|C<3>}	C(C[5,6]C[5,5,6]2C)(H)3	111.1265	3.218	2	111.1265	10.356	2	111.1265	10.356	2	112.1080	11.207	10	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO)	C[5,5,6](C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,5]C[3x5,6])(H)	C(C[5,6]C[5,5,6]2C)(OH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,5]C[3x5,6])(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]2C)(OH)(H)2	107.7080	0.000	1	107.7080	0.000	1	107.7080	0.000	1	107.7080	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO)	C[5,5,6](C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,5]C[3x5,6])(H)	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,5]C[3x5,6])(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C[6a]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]C[6]O[6])(C[5,6]C[5,6]CC)(O[5,6]C[5,6])(C[6a]C[6a]2)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CH3)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[6]O[6])(C[5,6]C[5,6]CC)(O[5,6]C[5,6])(C[6a]C[6a]2){2|C<3>,4|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.5870	2.647	2	112.5870	7.009	2	112.5870	7.009	2	112.5870	7.009	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:2:4:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:O[5,6]-2:C[5]-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH)	C[5,5,6](C[5,6]C[5,6]C[5]C)(C[5,5]C[5]2H)(O[5,6]C[5,6])(C[5]C[5]HH)	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH){2|O<1>,3|H<1>,4|C<4>}	C[5,5,6](C[5,6]C[5,6]C[5]C)(C[5,5]C[5]2H)(O[5,6]C[5,6])(C[5]C[5]HH){10|H<1>,1|O<2>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	111.9775	0.551	2	111.9775	0.303	2	111.9775	0.303	2	111.9775	0.303	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	110.1500	0.000	1	110.1500	0.000	1	106.3882	48.016	3	106.3882	48.016	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	104.5072	8.649	2	104.5072	74.805	2	106.3882	48.016	3	106.3882	48.016	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(C[5]N[5]O)(H)	C(C[5,6]C[5,5,6]2C)(OH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(C[5]N[5]O)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]2C)(OH)(H)2	112.9680	0.000	1	112.9680	0.000	1	112.9680	0.000	1	112.9680	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(C[5]N[5]O)(H)	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(C[5]N[5]O)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	111.5730	0.000	1	111.5730	0.000	1	111.5730	0.000	1	106.5554	16.376	5	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:N-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(NC3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(NC3)(H)2	103.7280	0.000	1	103.7280	0.000	1	103.7280	0.000	1	106.5554	16.376	5	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:N[5]-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(N[5]C[5]2C)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]H)(H){4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(N[5]C[5]2C)(H)2	103.6950	1.872	2	103.6950	3.506	2	103.6950	3.506	2	106.5554	16.376	5	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[5,5]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CCHH)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,5]C[5]2)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,5]C[5]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	110.0860	0.000	1	110.0860	0.000	1	110.0860	0.000	1	106.5554	16.376	5	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5,6]C[5,6]O[5,5]H)(CH3)2	C[5,5,6](C[3x5,6]C[5,5,6,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[5]C[5,6]C)(OH)	C(C[5,6]C[5,5,6]2C)(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O)(C[5,5,6]C[5,6]O[5,5]H)(CH3)2{1|C<4>,2|H<1>,3|C<3>}	C[5,5,6](C[3x5,6]C[5,5,6,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[5]C[5,6]C)(OH){1|H<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,5,6]2C)(H)3	112.8310	2.635	2	112.8310	6.942	2	112.8310	6.942	2	112.4103	4.002	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5,5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5,6]HH)(C[5]O[5]O)(O[5]C[5])	C(C[5,6]C[5,5,6]C[6,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C[5,5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5,6]HH)(C[5]O[5]O)(O[5]C[5]){1|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[6,6]C[5])(H)3	111.5690	0.000	1	111.5690	0.000	1	111.5690	0.000	1	112.4103	4.002	3	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[5,6]-3:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH){1|C<4>,3|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,3|C<3>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	108.9820	0.061	2	109.1513	0.074	4	109.1513	0.074	4	109.1513	0.074	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:2:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[5,6]-3:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH){2|C<4>,3|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,3|C<3>,9|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	109.3205	0.322	2	109.1513	0.074	4	109.1513	0.074	4	109.1513	0.074	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3)	C[5,5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3){1|O<1>,1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.3130	0.461	2	110.3130	0.213	2	110.3130	0.213	2	110.3130	0.213	2	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]2)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]2C)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]2)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{2|C<4>,4|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]2C)(H)3	111.5960	3.445	2	111.5960	11.868	2	111.5960	11.868	2	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6]2)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6]2)(CH3)2{2|C<3>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,2|H<1>,2|N<3>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	111.7873	3.894	4	111.7873	15.164	4	111.7873	15.164	4	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	111.7403	3.719	4	111.7403	13.835	4	111.9165	8.799	68	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2{2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	111.7696	3.155	44	111.7696	9.956	44	111.9165	8.799	68	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CH3)2{2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.1917	2.564	14	112.1917	6.576	14	111.9165	8.799	68	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[5]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[5]H)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.3555	2.535	2	112.3555	6.426	2	111.9165	8.799	68	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.2270	2.448	2	112.5252	8.011	4	111.9165	8.799	68	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2{4|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(C[5,6]C[5,6]HH)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.8235	4.205	2	112.5252	8.011	4	111.9165	8.799	68	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6]C[5,5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,6,6]C[6,6]2C[5])(C[5,6]C[5]C[6]C)(C[5,5]O[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6,6]C[5,5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[5,6,6]C[6,6]2C[5])(C[5,6]C[5]C[6]C)(C[5,5]O[5]2H)(H){1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	108.9400	0.000	1	108.9400	0.000	1	108.9400	0.000	1	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	111.9515	3.191	2	111.9515	10.184	2	111.2920	4.164	8	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{1|O<2>,3|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	111.0515	1.973	4	111.0515	3.892	4	111.2920	4.164	8	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6a]O[6])(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6a]O[6])(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{1|P<4>,2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6,6]CC)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	111.1135	2.474	2	111.1135	6.122	2	111.2920	4.164	8	111.8065	8.382	83	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[6]-4:C[5]-4:C-4:	N[5,6]-4:C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]CO)(C[5]C[5]HH)(CCHH)	C[5,5,6](N[5,6]C[6,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5,5]C[5]2H)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]CO)(C[5]C[5]HH)(CCHH){4|H<1>,5|C<4>}	C[5,5,6](N[5,6]C[6,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5,5]C[5]2H)(H){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	107.5340	0.000	1	107.5340	0.000	1	107.5340	0.000	1	107.5340	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:N-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(NCHH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(NCHH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	110.5170	0.000	1	110.5170	0.000	1	110.5170	0.000	1	110.5170	0.000	1	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|O<2>,9|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	110.9180	0.000	1	110.9180	0.000	1	110.9095	0.000	2	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]O)(C[5]O[5]HH)(CH3)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]O)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,4|O<2>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	110.9010	0.000	1	110.9010	0.000	1	110.9095	0.000	2	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5]){10|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	111.1920	0.762	2	111.1920	0.581	2	111.3457	0.361	3	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6]O)(C[5]O[5]HH)(CH3)	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6]O)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|O<2>,9|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	111.6530	0.000	1	111.6530	0.000	1	111.3457	0.361	3	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	C[5,5,6](C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(O[5]C[5]){1|C<4>,1|S<1>,2|O<2>,6|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.5290	0.000	1	112.5290	0.000	1	113.5480	0.790	3	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	114.0575	0.149	2	114.0575	0.022	2	113.5480	0.790	3	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5,5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,1|O<2>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	113.7590	0.000	1	113.7590	0.000	1	113.7590	0.000	1	112.2510	1.960	9	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,5,6,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3,5,6,6]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,5,6](C[3,5,6,6]C[5,6,6]C[3,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3,5,6,6]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C[5,5,6](C[3,5,6,6]C[5,6,6]C[3,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]O){4|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.9360	0.210	3	110.9360	0.044	3	110.9360	0.044	3	112.1152	1.799	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[3x5]-4:C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,5,6](C[3x5]C[5,5]C[5]2)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[5,5,6](C[3x5]C[5,5]C[5]2)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O){12|H<1>,1|C<4>,2|C<3>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	113.5740	0.310	2	113.2943	0.283	3	113.2943	0.283	3	112.1152	1.799	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[3x5]-4:C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,5,6](C[3x5]C[5,5]C[5]2)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,6|H<1>}	C[5,5,6](C[3x5]C[5,5]C[5]2)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O){12|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.7350	0.000	1	113.2943	0.283	3	113.2943	0.283	3	112.1152	1.799	6	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(CH3)2	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3)	C(C[5,6]C[5,5,6]2C)(H)3	C[5,6](C[5,5,6]C[3x5,6]O[5]H)(C[5,5,6]C[5,5]C[5,6]C)(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[3x5,6]HO)(C[5,6]C[5,5,6]CC)(C[5,6]C[5,6]HH)(CH3){1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]2C)(H)3	112.1857	1.988	8	112.1857	3.952	8	112.1857	3.952	8	112.0550	3.679	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(CH3)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(CH3)2{1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CC)(CH3){1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.4010	4.080	2	113.4010	16.646	2	113.4010	16.646	2	112.0550	3.679	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5,5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]HH)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5,5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]HH){1|C<3>,3|C<4>,3|O<2>,7|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.7830	0.000	1	111.3074	0.159	5	111.3074	0.159	5	112.0550	3.679	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5,5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]HH)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5,5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]HH){1|O<1>,1|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	111.0840	0.000	1	111.3074	0.159	5	111.3074	0.159	5	112.0550	3.679	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5,5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]HH)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5,5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[5]O[5]HH){2|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	111.5567	0.250	3	111.3074	0.159	5	111.3074	0.159	5	112.0550	3.679	15	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3)	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(CH3){1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	112.7742	1.003	4	112.7742	1.007	4	112.7742	1.007	4	112.7742	1.007	4	113.1693	10.598	422	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	3:4:3:4:	4:4:2:1:	4:1:1:1:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5]O[5]H)(N[5,6]C[5]C[6])(CF3)	C[5,5](C[5,6]C[6,6a]N[5,6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(H)	C(C[5,6]C[6,6a]C[5,5]N[5,6])(F)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5]O[5]H)(N[5,6]C[5]C[6])(CF3){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,6]C[6,6a]N[5,6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(H){1|O<1>,2|C<3>,3|C<4>}	C(C[5,6]C[6,6a]C[5,5]N[5,6])(F)3	108.2937	0.437	3	108.2937	0.191	3	108.2937	0.191	3	108.2937	0.191	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[6]-3:O[5,6]-2:C-4:	C[5,5]-4:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]N[5]H)(C[6]C[5a,6]O)(O[5,6]C[5,6])(CH3)	C[5,5](C[5,5]C[5,6a]C[5,6]H)(C[5,6]O[5,6]C[6]C)(N[5]C[5,6a]C)(H)	C(C[5,6]C[5,5]O[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]N[5]H)(C[6]C[5a,6]O)(O[5,6]C[5,6])(CH3){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,6]H)(C[5,6]O[5,6]C[6]C)(N[5]C[5,6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5,6]C[5,5]O[5,6]C[6])(H)3	115.6975	0.521	2	115.6975	0.272	2	115.6975	0.272	2	115.6975	0.272	2	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[6]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]C)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2O)(C[5]C[5]C)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]C)(CH3){1|C<4>,1|O<1>,3|C<3>,3|O<2>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2O)(C[5]C[5]C)(H){2|C<3>,2|C<4>,2|O<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	106.7190	0.000	1	106.7190	0.000	1	106.7190	0.000	1	110.6610	24.535	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5,6]-3:C[6]-3:C-4:	C[5,5]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]D)(C[6]C[6]O)(CH3)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]N[5,6]C[6]C)(C[5]N[5]O)(H)	C(C[5,6]C[5,5]N[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]D)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]N[5,6]C[6]C)(C[5]N[5]O)(H){1|C<4>,1|D<1>,1|H<1>,2|C<3>,2|O<1>}	C(C[5,6]C[5,5]N[5,6]C[6])(H)3	116.2210	0.000	1	116.2210	0.000	1	116.2210	0.000	1	110.6610	24.535	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5,6]-3:C[6]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5]C[6])(C[6]N[6]O)(CH3)	C[5,5](C[5,6]N[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]N[5]O)(H)	C(C[5,6]C[5,5]N[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5]C[6])(C[6]N[6]O)(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C[5,5](C[5,6]N[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C(C[5,6]C[5,5]N[5,6]C[6])(H)3	109.0430	0.000	1	109.0430	0.000	1	109.0430	0.000	1	110.6610	24.535	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:3:4:4:	4:3:3:4:	4:1:1:1:	C[5,5]-4:N[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5]-3:N[5]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]2N[5])(N[5,6]C[5]C[6])(C[6]C[6]CH)(CH3)	C[5,5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]C[5]HH)	C(C[5,6]C[5,5]N[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]2N[5])(N[5,6]C[5]C[6])(C[6]C[6]CH)(CH3){1|C<4>,2|C<3>,2|O<1>,7|H<1>}	C[5,5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]C[5]HH){1|C<4>,3|H<1>,4|C<3>}	C(C[5,6]C[5,5]N[5,6]C[6])(H)3	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5])(C[6]C[6]HO)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(OH)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5])(C[6]C[6]HO)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(OH){2|H<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.4510	0.000	1	114.4510	0.000	1	114.4510	0.000	1	114.4510	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:2:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-3:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]N)(O[6]C[6])(CH3)	C[5,5](C[5,6]C[5,6]O[6]C)(C[5]O[5]HH)(C[5]C[5]O)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]O[6])(H)3	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]N)(O[6]C[6])(CH3){1|O<1>,2|O<2>,4|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]O[6]C)(C[5]O[5]HH)(C[5]C[5]O)(O[5]C[5]){1|N<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,5]C[5,6]O[6])(H)3	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3)	C[5,5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5,5])(CH3)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5,5])(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.4635	0.049	2	113.4635	0.002	2	113.5670	0.033	3	113.5670	0.033	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3)	C[5,5](C[5,5]C[5,6]C[5]Br)(C[5,6]C[5,6]C[6]C)(O[5]C[5])(CH3)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3){1|Br<1>,2|H<1>,4|C<4>}	C[5,5](C[5,5]C[5,6]C[5]Br)(C[5,6]C[5,6]C[6]C)(O[5]C[5])(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.7740	0.000	1	113.7740	0.000	1	113.5670	0.033	3	113.5670	0.033	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:3:2:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[5]-3:O[5]-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]O)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]O)(O[5]C[5]){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	116.4385	0.214	2	116.4385	0.046	2	116.4385	0.046	2	116.4385	0.046	2	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,5]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]2H)(C[5,6]C[5,6]CH)(C[6]C[6]H)(CH3)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]2H)(C[5,6]C[5,6]CH)(C[6]C[6]H)(CH3){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	115.6625	0.286	2	115.6625	0.082	2	115.6625	0.082	2	113.9570	3.098	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]N)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]N)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|N<2>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.9810	0.000	1	111.9810	0.000	1	112.8200	1.307	3	113.9570	3.098	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.3570	0.000	1	112.3570	0.000	1	112.8200	1.307	3	113.9570	3.098	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]O)(C[5]C[5,6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]O)(C[5]C[5,6]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.1220	0.000	1	114.1220	0.000	1	112.8200	1.307	3	113.9570	3.098	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,7|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5]){2|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	107.9790	0.000	1	107.9790	0.000	1	107.9790	0.000	1	107.9790	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,5]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5,5]-3:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]N[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,5](C[5,6]C[5,6]C[6,6]C)(C[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(H)	C(C[5,6]C[5,5]C[5,6]C[6,6])(H)3	C[5,6](C[5,5]C[5,5]N[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){2|C<3>,3|C<4>,8|H<1>}	C[5,5](C[5,6]C[5,6]C[6,6]C)(C[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(H){2|C<3>,3|H<1>,4|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6,6])(H)3	103.4230	0.000	1	103.4230	0.000	1	103.4230	0.000	1	103.4230	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-3:C[5]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]HO)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,5|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]HO){1|Cl<1>,1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.0160	0.000	1	108.0160	0.000	1	108.0160	0.000	1	108.0160	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]S[5])(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,1|S<4>,2|C<4>,6|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]S[5])(H){2|C<4>,2|O<1>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.0920	0.000	1	109.0920	0.000	1	109.0920	0.000	1	109.0920	0.000	1	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[3,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6]C[3]C[6]O[3])(C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(CH3)	C[5,5](C[5,6]C[3,6]C[5,6]C)(C[5]C[5,6]HO)(O[5]C[5,6])(O[5]C[5])	C(C[5,6]C[3,6]C[5,5]C[5,6])(H)3	C[5,6](C[3,6]C[3]C[6]O[3])(C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(CH3){1|O<2>,2|C<3>,5|C<4>,5|H<1>}	C[5,5](C[5,6]C[3,6]C[5,6]C)(C[5]C[5,6]HO)(O[5]C[5,6])(O[5]C[5]){1|O<2>,4|H<1>,6|C<4>}	C(C[5,6]C[3,6]C[5,5]C[5,6])(H)3	105.0600	0.000	1	105.0600	0.000	1	105.0600	0.000	1	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2{2|C<3>,9|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.7925	0.383	2	108.3213	0.739	3	108.3213	0.739	3	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2{2|C<4>,9|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	107.3790	0.000	1	108.3213	0.739	3	108.3213	0.739	3	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,5|H<1>}	C[5,5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5])2{10|H<1>,2|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.6030	0.000	1	109.0270	0.360	2	109.0270	0.360	2	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3){5|C<4>,5|H<1>}	C[5,5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(O[5]C[5])2{10|H<1>,2|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.4510	0.000	1	109.0270	0.360	2	109.0270	0.360	2	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2{1|C<3>,1|C<4>,9|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.5720	0.000	1	109.5720	0.000	1	108.7034	1.601	13	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[5,6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[5,6]HH)(CH3){2|O<2>,4|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2{2|C<4>,9|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	107.4310	0.000	1	107.4310	0.000	1	108.7034	1.601	13	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2{1|C<3>,1|C<4>,9|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.7535	0.721	6	108.7401	1.682	11	108.7034	1.601	13	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])2{2|C<4>,9|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	107.5240	0.408	5	108.7401	1.682	11	108.7034	1.601	13	108.4854	1.892	19	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.2760	0.000	1	108.1340	0.177	5	108.1340	0.177	5	108.1340	0.177	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){3|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	107.8895	0.674	2	108.1340	0.177	5	108.1340	0.177	5	108.1340	0.177	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:O[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(O[5]C[5])(CCO){4|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.3075	0.228	2	108.1340	0.177	5	108.1340	0.177	5	108.1340	0.177	5	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]O[5]C)(OH)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<2>,1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]O[5]C)(OH){1|C<3>,1|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.5120	0.000	1	113.5120	0.000	1	113.5242	0.859	4	111.5421	8.882	7	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]O[5]O)(OH)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2H)(C[5]O[5]O)(OH){1|C<3>,1|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.5283	1.135	3	113.5283	1.288	3	113.5242	0.859	4	111.5421	8.882	7	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(C[5]O[5]O)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3){1|I<1>,1|O<1>,4|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(C[5]O[5]O)(O[5]C[5]){3|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.9430	0.000	1	111.9430	0.000	1	111.9430	0.000	1	111.5421	8.882	7	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]C)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]C)(O[5]C[5]){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	107.3775	0.388	2	107.3775	0.151	2	107.3775	0.151	2	111.5421	8.882	7	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:Br-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]Br)(C[5,6]C[5,6]CH)(C[6]C[6]HH)(CH3)	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(Br)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]Br)(C[5,6]C[5,6]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6]O[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(Br){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.6890	0.000	1	113.6890	0.000	1	113.6890	0.000	1	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	110.6190	0.000	1	110.6190	0.000	1	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.1210	0.875	2	111.3553	0.262	29	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|N<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	110.9557	0.241	4	111.3553	0.262	29	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.4451	0.498	23	111.3553	0.262	29	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CC)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,6|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CC)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.1000	0.000	1	113.1000	0.000	1	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.6530	0.000	1	111.9265	0.684	4	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|C<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.0190	0.000	1	111.9265	0.684	4	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|N<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.0400	0.000	1	111.9265	0.684	4	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.9940	0.000	1	111.9265	0.684	4	111.4494	0.410	35	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5,5]2H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2O[5])(C[5,5]C[5]O[5]H)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5,5]2H)(C[6]C[6]HH)(CH3){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2O[5])(C[5,5]C[5]O[5]H)(H){1|C<3>,1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.9960	0.000	1	111.9960	0.000	1	111.9960	0.000	1	111.5247	0.529	37	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){1|C<4>,2|O<2>,3|C<3>,6|H<1>}	C[5,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.8150	1.704	4	108.9892	1.819	6	110.6925	6.301	11	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){2|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|H<1>,3|C<4>,3|O<2>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.4380	0.000	1	108.9892	1.819	6	110.6925	6.301	11	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){2|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.2370	0.000	1	108.9892	1.819	6	110.6925	6.301	11	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[6,6]H)(C[6]C[6]HH)(CH3)	C[5,5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[6,6]H)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,7|H<1>}	C[5,5](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|C<4>,8|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.7364	1.976	5	112.7364	3.906	5	110.6925	6.301	11	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,5]C[5,5]C[5]O)(C[6]C[6]HH)(CH3)	C[5,5](C[5,5]C[5,6,6]C[5]O)(C[5,6]C[5,6,6]C[6]C)(C[5]C[5]HO)(OH)	C(C[5,6]C[5,6,6]C[5,5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,5]C[5,5]C[5]O)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,3|H<1>,3|O<2>}	C[5,5](C[5,5]C[5,6,6]C[5]O)(C[5,6]C[5,6,6]C[6]C)(C[5]C[5]HO)(OH){1|C<3>,2|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,5]C[6])(H)3	113.7490	0.000	1	113.7490	0.000	1	113.7490	0.000	1	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[5]C[5]HH)(O[5]C[5,6])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){4|C<4>,9|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[5]C[5]HH)(O[5]C[5,6]){1|N<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.1430	0.008	2	108.1430	0.000	2	108.6216	0.619	8	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)2(O[5]C[5])	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,9|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)2(O[5]C[5]){1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	108.7812	0.863	6	108.7812	0.745	6	108.6216	0.619	8	110.0169	5.362	20	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,8|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.4370	0.000	1	113.4370	0.000	1	114.0450	0.739	2	113.8703	0.461	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HO)(CH3)	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6]C[5]C)(C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<3>,8|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.6530	0.000	1	114.6530	0.000	1	114.0450	0.739	2	113.8703	0.461	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.5210	0.000	1	113.5210	0.000	1	113.5210	0.000	1	113.8703	0.461	3	110.7703	6.705	116	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[6]-2:C[5]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5,6,6](C[6,6]C[6,6a]O[6]H)(C[5,6]C[5]C[6]H)(C[5,6]C[5]O[6]C)(H)	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,6,6](C[6,6]C[6,6a]O[6]H)(C[5,6]C[5]C[6]H)(C[5,6]C[5]O[6]C)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	112.9345	1.108	2	112.9345	1.228	2	112.9345	1.228	2	112.9345	1.228	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:2:4:	3:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[6]-3:O[5]-2:C-4:	N[5,6]-3:C[5,6]-4:C[6,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[6]O[5]C)(C[6,6]C[6]2)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>,3|C<3>}	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[6]O[5]C)(C[6,6]C[6]2)(H){1|H<1>,1|O<2>,2|O<1>,3|C<3>}	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	111.5190	0.000	1	111.5190	0.000	1	111.5190	0.000	1	111.5190	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:2:4:	3:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-3:O[5]-2:C-4:	N[5,6]-3:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[6]O[5]C)(C[6,6]C[6]2O)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[6]O[5]C)(C[6,6]C[6]2O)(H){1|H<1>,3|C<3>,3|O<1>}	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	114.7660	0.000	1	114.7660	0.000	1	114.7660	0.000	1	114.7660	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:3:4:	4:2:4:3:	4:1:1:1:	C[5,6,6]-4:C[6]-3:C[5]-3:C-4:	C[5,6]-4:O[6,6]-2:C[6]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6]C[5,6]O)(C[5]C[5]O)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(O[6,6]C[5,6,6])(C[6]C[6]HH)(C[5]C[5]C)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6]C[5,6]O)(C[5]C[5]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(O[6,6]C[5,6,6])(C[6]C[6]HH)(C[5]C[5]C){1|C<3>,1|O<2>,2|C<4>,2|H<1>,2|O<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:3:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6a]C[5,6,6]H)(C[5]C[5,6a]O)(C[6]C[6,6a]C)(CH3)	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6]H)(C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6a]C[5,6,6]H)(C[5]C[5,6a]O)(C[6]C[6,6a]C)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6]H)(C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(H){1|C<2>,1|C<4>,1|O<1>,6|C<3>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.5150	0.342	2	113.5150	0.117	2	114.1248	0.679	4	114.1248	0.679	4	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:3:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6a]C[5,6,6]H)(C[5]C[5,6a]O)(C[6]C[6,6a]O)(CH3)	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6]H)(C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6a]C[5,6,6]H)(C[5]C[5,6a]O)(C[6]C[6,6a]O)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6]H)(C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(H){1|C<4>,2|O<1>,6|C<3>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.7345	0.657	2	114.7345	0.432	2	114.1248	0.679	4	114.1248	0.679	4	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:3:4:	4:3:4:1:	4:3:1:1:	C[5,6,6]-4:C[5,6a]-3:C[6]-3:C-4:	C[5,6]-4:N[5,6]-3:C[6,6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)(CCHH)	C[5,6,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5,6a]C[6])(C[6,6]C[6]O[6]O)(H)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)(CCHH){2|H<1>,2|O<2>,4|C<3>}	C[5,6,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5,6a]C[6])(C[6,6]C[6]O[6]O)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	113.3750	0.000	1	113.3750	0.000	1	113.3750	0.000	1	113.3750	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]O)(C[6]C[6]O)(CH3)	C[5,6,6](C[5,6]C[3,6]O[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]O)(C[6]C[6]O)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[5,6]C[3,6]O[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(H){1|O<2>,2|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	113.0545	0.070	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-3:C[6]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]O)(C[6]C[6]H)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]O)(C[6]C[6]H)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.2420	0.000	1	113.2420	0.000	1	113.2420	0.000	1	113.0545	0.070	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6]C[6,6]C[6])(C[5]C[5]CC)(CH3)	C[5,6,6](C[5,6]C[6,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[6,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6]C[6,6]C[6])(C[5]C[5]CC)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6]C[6,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[6,6]C[5])(H)3	111.4860	0.000	1	111.4860	0.000	1	111.4860	0.000	1	111.4860	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:2:2:4:	4:1:1:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6]-4:H-1:H-1:O-1:	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CHHO)	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C(C[5,6]C[5,6,6]C[6]O[5])(H)2(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CHHO){3|C<4>}	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[6]O[5])(H)2(O)	112.8000	0.000	1	112.8000	0.000	1	112.8000	0.000	1	112.8000	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:2:2:4:	4:2:1:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CHHO)	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C(C[5,6]C[5,6,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CHHO){3|C<4>}	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[6]O[5])(OH)(H)2	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:2:2:4:	4:4:2:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:O[5,6]-2:O[6,6]-2:C-4:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CCHO)	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3)	C(C[5,6]C[5,6,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CCHO){3|C<4>}	C[5,6,6](C[5,6]C[6]O[5]C)(O[5,6]C[5,6])(O[6,6]C[6,6])(CH3){1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[6]O[5])(CH3)(OH)(H)	118.9850	0.000	1	118.9850	0.000	1	118.9850	0.000	1	118.9850	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:3:4:2:	4:1:1:1:	C[5,6,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[6,6]-3:C[6]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5,6,6](C[5,6]C[5]O[6]C)(C[6,6]C[6]O[6])(C[6]C[6]HH)(O[5]C[5])	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(O[6]C[6])(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|O<1>}	C[5,6,6](C[5,6]C[5]O[6]C)(C[6,6]C[6]O[6])(C[6]C[6]HH)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	115.9410	0.000	1	115.9410	0.000	1	115.9410	0.000	1	115.9410	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]2H)(C[6]C[5,6]CH)(O[5]C[5,6])(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[6]O[5]C)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	C[5,6](C[5,6,6]C[5,6,6]2H)(C[6]C[5,6]CH)(O[5]C[5,6])(CH3){1|C<3>,2|H<1>,2|O<2>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[6]O[5]C)(H){1|O<1>,2|O<2>,5|H<1>,6|C<4>}	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	112.6085	0.506	4	112.6085	0.256	4	112.6085	0.256	4	112.7086	0.242	5	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(O[5]C[5,6])(CH3)	C[5,6,6](C[6,6]C[5,6,6]HH)(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]HO)(H)	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(O[5]C[5,6])(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6,6](C[6,6]C[5,6,6]HH)(C[5,6]C[6]O[5]C)(C[5,6]C[5,6]HO)(H){2|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	112.7086	0.242	5	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,3x6]-4:C[5,6]-4:C[5,6]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,3x6]C[5,6]O[5])(C[5,6]C[5,6]O[5]H)(O[5]C[5])(CH3)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[5,6]C[5,6]O[5]C)(C[5,6]C[5,6]HO)(O[5]C[5])	C(C[5,6]C[5,6,6]C[5,6]O[5])(H)3	C[5,6](C[5,6,6]C[5,3x6]C[5,6]O[5])(C[5,6]C[5,6]O[5]H)(O[5]C[5])(CH3){1|C<3>,2|H<1>,2|O<2>,6|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[5,6]C[5,6]O[5]C)(C[5,6]C[5,6]HO)(O[5]C[5]){1|O<1>,4|H<1>,4|O<2>,5|C<4>}	C(C[5,6]C[5,6,6]C[5,6]O[5])(H)3	113.4640	0.030	2	113.4640	0.001	2	113.4640	0.001	2	113.8930	0.553	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]C)(C[6]C[6]CH)(O[5]C[5])	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[6]C[6]HH)(O[5]C[5])(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]C)(C[6]C[6]CH)(O[5]C[5]){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[6]O[5])(H)3	114.7510	0.000	1	114.7510	0.000	1	114.7510	0.000	1	113.8930	0.553	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:2:	4:4:1:1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[6]C[6]HO)(O[5]C[5,6])(CCHH)	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]C)(C[6]C[6]HO)(OH)	C(C[5,6]C[5,6,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[6]C[6]HO)(O[5]C[5,6])(CCHH){2|O<2>,3|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]C)(C[6]C[6]HO)(OH){2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6,6]C[6]O[5])(CCHH)(H)2	117.1510	0.000	1	117.1510	0.000	1	117.1510	0.000	1	117.1510	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:2:4:	4:4:4:3:	4:2:1:1:	C[5,6,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[6,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]O[5]HH)(O[6]C[6])(CHHO)	C[5,6,6](C[5,6]C[5]O[6]C)(C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[5]O[5]O)	C(C[5,6]C[5,6,6]C[5]O[6])(OH)(H)2	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]O[5]HH)(O[6]C[6])(CHHO){1|O<1>,2|C<4>,6|H<1>}	C[5,6,6](C[5,6]C[5]O[6]C)(C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[5]O[5]O){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]O[6])(OH)(H)2	113.3120	0.000	1	113.3120	0.000	1	113.3120	0.000	1	113.3120	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6a]C[5,6,6]H)(C[6]C[6,6a]CO)(C[5]C[5,6a]O)(CH3)	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6]H)(C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6a]C[5,6,6]H)(C[6]C[6,6a]CO)(C[5]C[5,6a]O)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6]H)(C[5,6,6a]C[5,6a]C[6,6a])(C[5,6]C[5]C[6]C)(H){1|C<2>,1|O<1>,1|O<2>,2|C<4>,5|C<3>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.9600	0.420	2	111.9600	0.176	2	111.9600	0.176	2	111.9600	0.176	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:3:4:2:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6]-3:C[5]-4:O[6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6]2)(C[5]O[5]HH)(O[6]C[6])	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]O[5]O)(CH3){3|C<3>,4|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6]2)(C[5]O[5]HH)(O[6]C[6]){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	115.4950	0.000	1	115.4950	0.000	1	115.4950	0.000	1	115.4950	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6]H)(C[6,6]C[6,6]O[6])(CH3)	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6,6]C)(O[5,6]C[5,6,6])(OH)	C(C[5,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6]H)(C[6,6]C[6,6]O[6])(CH3){1|O<2>,3|C<3>,5|C<4>}	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6,6]C)(O[5,6]C[5,6,6])(OH){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[6,6])(H)3	110.7500	0.000	1	110.7500	0.000	1	110.7500	0.000	1	110.6260	0.031	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6,6]H)(C[6]C[6]O)(CH3)	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6]C)(O[5,6]C[5,6,6])(OH)	C(C[5,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6,6]H)(C[6]C[6]O)(CH3){1|O<2>,3|C<3>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6]C[5,6]C[6]C)(O[5,6]C[5,6,6])(OH){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[6])(H)3	110.5020	0.000	1	110.5020	0.000	1	110.5020	0.000	1	110.6260	0.031	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3)	C[5,6,6](C[6,6]C[3,6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5])(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5,6,6](C[6,6]C[3,6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	117.3850	0.528	2	117.3850	0.278	2	117.3850	0.278	2	117.3850	0.278	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:3:2:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5,6,6]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]O)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5,6,6]C[5,6]2)(OH)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]O)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[5,6,6]C[5,6]2)(OH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.8400	0.000	1	111.8400	0.000	1	111.8400	0.000	1	111.8400	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5,6,6]HH)(C[6]O[6]O)(CH3)	C[5,6,6](C[5,5,6]C[5,6,6]C[5]O[5])(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5,6,6]HH)(C[6]O[6]O)(CH3){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6,6](C[5,5,6]C[5,6,6]C[5]O[5])(C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.9980	0.000	1	112.9980	0.000	1	112.9980	0.000	1	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[3,6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[3,6,6]C[5,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[3,6,6]C[3,6]C[6,6]C[3])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[3,6,6]C[5,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[3,6,6]C[3,6]C[6,6]C[3])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.1560	0.000	1	111.1560	0.000	1	111.1560	0.000	1	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]H)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]2H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]H)(CH3){3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]2H)(H){2|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.4065	0.227	2	114.4065	0.052	2	114.4065	0.052	2	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[5,6]C[3,6]O[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6]C[3,6]O[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.4260	0.064	3	111.4260	0.004	3	111.4260	0.004	3	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[3,6]HO)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[6,6a]C[3,6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[3,6]HO)(C[5]O[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[6,6]C[6,6a]C[3,6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	109.5440	0.000	1	109.5440	0.000	1	111.2111	3.827	13	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[4x6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[6,6]C[4x6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.5835	0.723	2	111.5835	0.523	2	111.2111	3.827	13	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.7930	0.000	1	111.3033	4.696	10	111.2111	3.827	13	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.3148	0.224	4	111.3033	4.696	10	111.2111	3.827	13	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.6642	0.164	4	111.3033	4.696	10	111.2111	3.827	13	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	117.3240	0.000	1	111.3033	4.696	10	111.2111	3.827	13	111.6495	3.468	20	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,6,6]-4:C[6]-4:N[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(N[5]N[5,6]C)(CCHH)	C[5,6,6](C[5,6]C[6]N[5]C)(C[5,6]N[5,6]HH)(C[6,6]C[3x6]HH)(H)	C(C[5,6]C[5,6,6]C[6]N[5])(CCHH)(H)2	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(N[5]N[5,6]C)(CCHH){3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[6]N[5]C)(C[5,6]N[5,6]HH)(C[6,6]C[3x6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[6]N[5])(CCHH)(H)2	112.1500	0.000	2	112.1500	0.000	2	112.1500	0.000	2	112.1500	0.000	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:O[6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6]2H)(C[5]O[5]HH)(O[6]C[6])	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6]2H)(C[5]O[5]HH)(O[6]C[6]){2|C<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.4230	0.112	2	111.4230	0.012	2	111.4230	0.012	2	111.2287	0.120	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[6]C[6]HO)(C[5]O[5]O)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(OH)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[6]C[6]HO)(C[5]O[5]O)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(OH){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.8400	0.000	1	110.8400	0.000	1	110.8400	0.000	1	111.2287	0.120	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]CH)(C[6]N[6]C)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]CH)(C[6]N[6]C)(CH3){1|O<1>,1|S<4>,3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.7860	0.000	1	113.7860	0.000	1	113.7860	0.000	1	113.7860	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:2:2:1:	4:3:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,6]-4:Se[6,6]-2:O[5,6]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]H)(CCHH)(H)	C[5,6,6](C[5,6]C[5,5,6]CH)(Se[6,6]C[5,6,6])(O[5,6]C[5,5,6])(H)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]H)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,6,6](C[5,6]C[5,5,6]CH)(Se[6,6]C[5,6,6])(O[5,6]C[5,5,6])(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	110.9870	0.000	1	110.9870	0.000	1	110.9870	0.000	1	110.9870	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6,6]-4:O[6]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]O[5]O[6])(C[5,6]C[5]C[6]H)(CH3)(H)	C[5,6,6](C[5,6]C[5,6]CH)(C[6,6]C[6]2O)(O[6]C[6,6])(O[5]C[5])	C(C[5,6]C[5,6,6]C[5,6]H)(H)3	C[5,6](C[5,6,6]C[6,6]O[5]O[6])(C[5,6]C[5]C[6]H)(CH3)(H){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C[5,6,6](C[5,6]C[5,6]CH)(C[6,6]C[6]2O)(O[6]C[6,6])(O[5]C[5]){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6,6]C[5,6]H)(H)3	114.0270	0.000	1	114.0270	0.000	1	114.0270	0.000	1	114.0270	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-1:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(O)	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3){1|C<3>,2|C<4>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	118.7920	0.000	1	118.7920	0.000	1	118.7920	0.000	1	118.7920	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5,6,6]C[3,3x6]H)(C[5,6,6]C[5,6]C[6,6]H)(CH3)(H)	C[5,6,6](C[5,6]C[3,5,6,6]HH)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]O)(H)	C(C[5,6]C[3,5,6]C[5,6,6]H)(H)3	C[5,6](C[3,5,6]C[3,5,6,6]C[3,3x6]H)(C[5,6,6]C[5,6]C[6,6]H)(CH3)(H){1|O<1>,2|H<1>,3|C<4>}	C[5,6,6](C[5,6]C[3,5,6,6]HH)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]O)(H){2|C<4>,3|H<1>}	C(C[5,6]C[3,5,6]C[5,6,6]H)(H)3	114.8017	0.216	3	114.8017	0.047	3	114.8017	0.047	3	114.8017	0.047	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[6]-3:C[6]-4:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]2)(CF3)(H)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[6]C[5,6,6]O)(C[6]C[6]HH)	C(C[5,6]C[5,5,6]C[5,6,6]H)(F)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]C[6]2)(CF3)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[6]C[5,6,6]O)(C[6]C[6]HH){1|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(F)3	118.4960	0.297	2	118.4960	0.088	2	118.4960	0.088	2	118.4960	0.088	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:3:4:	4:2:1:1:	C[3,5,6]-4:C[5,6,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]C)(CHHO)(H)	C[5,6,6](C[5,6]C[3,5,6]C[6a]H)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]H)(CH3)	C(C[5,6]C[3,5,6]C[5,6,6]H)(OC)(H)2	C[5,6](C[3,5,6]C[3,5,6]C[3,6,6]H)(C[5,6,6]C[5,6]C[6,6]C)(CHHO)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6,6](C[5,6]C[3,5,6]C[6a]H)(C[5,6]C[3,5,6]CH)(C[6,6]C[6,6]H)(CH3){1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[3,5,6]C[5,6,6]H)(OC)(H)2	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:4:2:	4:2:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:H-1:	C[6,6]-4:C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]H)(CHHO)(H)	C[5,6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])	C(C[5,6]C[5,6,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]H)(CHHO)(H){1|C<3>,2|C<4>,7|H<1>}	C[5,6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5]){1|C<4>,2|C<3>,7|H<1>}	C(C[5,6]C[5,6,6]C[5,6]H)(OH)(H)2	114.8817	0.600	3	114.8817	0.360	3	114.8817	0.360	3	114.8817	0.360	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){2|O<2>,3|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,5|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	113.8400	0.728	2	113.8400	0.530	2	114.3220	1.209	4	114.3220	1.209	4	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	114.8040	1.472	2	114.8040	2.167	2	114.3220	1.209	4	114.3220	1.209	4	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6,6]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H){2|O<2>,3|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5,5,6]CH)(CH3){1|O<2>,5|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:2:	3:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:O-2:	C[6,6,6a]-3:C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6,6a]C[5]C[6])(C[5,6]C[6,6]C[5]H)(CH3)(OH)	C[5,6,6](C[6,6,6a]C[6,6a,6a]C[6,6,6a])(C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]C[6]HO)	C(C[5,6]C[5,6,6]C[5,6]O)(H)3	C[5,6](C[5,6,6]C[6,6,6a]C[5]C[6])(C[5,6]C[6,6]C[5]H)(CH3)(OH){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	C[5,6,6](C[6,6,6a]C[6,6a,6a]C[6,6,6a])(C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[5,6]C[5,6,6]C[5,6]O)(H)3	116.1290	0.876	3	116.1290	0.767	3	116.1290	0.767	3	116.1290	0.767	3	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:2:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH)	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3){1|C<3>,2|C<4>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	117.9260	0.352	4	118.0270	0.144	5	118.0270	0.144	5	118.0270	0.144	5	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:2:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:O-2:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH)	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C)(C[5,6,6]C[6,6]O[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,6,6](C[5,6]C[5,5,6]CO)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CH3){1|C<4>,2|C<3>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6,6]O)(H)3	118.4310	0.000	1	118.0270	0.144	5	118.0270	0.144	5	118.0270	0.144	5	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:2:4:3:	4:3:2:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5,6]-2:C[6]-4:C[6]-3:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO)	C[5,6,6](C[5,6]C[5]C[6]C)(O[5,6]C[5,6])(C[6]C[6]HH)(C[6]C[6]H)	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(O[5,6]C[5,6])(C[6]C[6]HH)(C[6]C[6]H){1|C<4>,1|O<2>,8|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	114.5595	1.269	4	114.5595	1.610	4	114.5595	1.610	4	114.5595	1.610	4	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,6,6](C[5,5,6,6]C[5,5]C[5,6]C[6])(C[6,6a]C[6,6a]N[6a])(C[5,6]C[5,5,6]CC)(H)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{1|C<3>,1|N<2>,2|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5]C[5,6]C[6])(C[6,6a]C[6,6a]N[6a])(C[5,6]C[5,5,6]CC)(H){2|C<3>,4|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	112.5665	1.463	2	112.5665	2.140	2	112.5665	2.140	2	112.5665	2.140	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:3:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[6,6a]-3:C[5,6]-4:O[6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6a]O[6])(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5,6]CC)(O[6]P[6])	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6a]O[6])(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{1|P<4>,2|C<3>,2|C<4>,4|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5,6]CC)(O[6]P[6]){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	113.7230	1.359	2	113.7230	1.847	2	113.7230	1.847	2	113.7230	1.847	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	109.3180	0.000	1	109.3180	0.000	1	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|S<1>,4|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|C<3>,1|S<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	108.8650	0.000	1	109.3918	1.808	5	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){2|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	110.7455	0.080	2	109.3918	1.808	5	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,7|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	107.6290	0.000	1	109.3918	1.808	5	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	108.9740	0.000	1	109.3918	1.808	5	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|O<1>,2|C<4>,3|C<3>,6|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){2|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	110.9280	0.000	1	110.9280	0.000	1	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3){2|C<4>,2|O<1>,3|C<3>,5|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	109.5140	0.000	1	109.5140	0.000	1	109.5899	1.328	8	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3)	C[5,6,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,6]C[5]C[6]C)(C[6,6]C[6]2)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5,6,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,6]C[5]C[6]C)(C[6,6]C[6]2)(H){1|O<1>,1|O<2>,2|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.6220	0.000	1	111.6220	0.000	1	111.6220	0.000	1	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.6460	0.000	1	111.3217	0.407	3	111.3217	0.407	3	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.6595	0.359	2	111.3217	0.407	3	111.3217	0.407	3	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:N[5,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5]C[6]H)(C[5]C[5]CH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5]C[6]H)(C[5]C[5]CH)(CH3){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	110.3778	2.022	13	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[6]-3:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[6]C[6]O)(O[5]C[5])	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[5,6,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[6]C[6]O)(O[5]C[5]){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.7920	0.000	1	114.7920	0.000	1	114.7920	0.000	1	114.7920	0.000	1	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,5,6]-4:C[5,6,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:N[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6]2)(CH3)2	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6,6a]H)(N[6]C[6]H)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]N[6]2)(CH3)2{2|C<3>,2|C<4>,6|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6,6a]H)(N[6]C[6]H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	112.2502	0.851	4	112.2502	0.724	4	112.2502	0.724	4	112.2502	0.724	4	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(C[6,6]C[6,6]O)(CH3)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(C[6,6]C[6,6]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.3300	0.011	2	113.3300	0.000	2	113.3300	0.000	2	113.3300	0.000	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[6]O[5]H)(CH3)2	C[5,6,6](C[5,6]C[6,6a]O[5]H)(C[6,6]C[6]O[6]C)(C[5,6]C[5,6]CC)(H)	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[6]O[5]H)(CH3)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6,6](C[5,6]C[6,6a]O[5]H)(C[6,6]C[6]O[6]C)(C[5,6]C[5,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	114.4742	4.164	4	114.4742	17.337	4	114.4742	17.337	4	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5]O[5]CH)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6,6]C[5,5,6]C[5]C[6])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5]O[5]CH)(C[6]C[6]CH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[5,5,6]C[5]C[6])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){2|C<3>,3|C<4>,3|O<2>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	116.9510	0.000	1	116.9510	0.000	1	116.9510	0.000	1	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]2C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]2C)(H){1|O<1>,1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	115.9880	0.000	1	115.9880	0.000	1	115.1895	5.599	10	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]C)(H){1|O<2>,2|C<4>,9|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	115.8785	0.066	2	115.8785	0.004	2	115.1895	5.599	10	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|H<1>,3|C<4>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2H)(H){10|H<1>,1|C<3>,1|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.7910	0.515	2	110.7910	0.265	2	115.1895	5.599	10	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CH3)	C[5,6,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]C)(C[6,6]C[6]2C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]C)(C[6,6]C[6]2C)(H){3|C<4>,3|O<2>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	116.8197	0.033	3	116.8197	0.001	3	115.1895	5.599	10	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2C)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(C[6,6]C[6]2C)(H){3|C<4>,3|O<2>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	116.0545	0.607	2	116.0545	0.369	2	115.1895	5.599	10	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|Si<4>,1|C<3>,1|O<1>,1|O<2>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	115.0410	0.000	1	114.7610	0.059	3	114.7610	0.059	3	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3){3|H<1>,4|C<4>}	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(H){1|Si<4>,1|C<3>,2|C<4>,2|O<2>,9|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.6210	0.000	2	114.7610	0.059	3	114.7610	0.059	3	115.0570	6.347	18	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[3x5,6]-4:C[5,6,6]-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]O[5,6]C[5])(C[5,6,6]C[5,6]C[6,6]H)(CHHO)2	C[5,6,6](C[5,6]C[3x5,6]CC)(C[5,6]C[3x5,6]HH)(C[6,6]C[5,6,6]CH)(H)	C(C[5,6]C[3x5,6]C[5,6,6]C)(OH)(H)2	C[5,6](C[3x5,6]C[3x5,6]O[5,6]C[5])(C[5,6,6]C[5,6]C[6,6]H)(CHHO)2{5|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[3x5,6]CC)(C[5,6]C[3x5,6]HH)(C[6,6]C[5,6,6]CH)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[3x5,6]C[5,6,6]C)(OH)(H)2	112.8735	1.918	2	112.8735	3.680	2	112.8735	3.680	2	112.8735	3.680	2	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[3x5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[3x5]C[3x5]C[5]O[5])(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6,6]C[3x5]C[6]O[6])(C[5,6]C[3x5]C[6]C)(C[6]C[6]HH)(OC)	C(C[5,6]C[5,6,6]C[3x5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[3x5]C[3x5]C[5]O[5])(C[6]C[6]HH)(CH3){1|B<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>,3|O<2>}	C[5,6,6](C[5,6,6]C[3x5]C[6]O[6])(C[5,6]C[3x5]C[6]C)(C[6]C[6]HH)(OC){2|C<3>,2|C<4>,3|O<2>,5|H<1>}	C(C[5,6]C[5,6,6]C[3x5]C[6])(H)3	116.4870	0.000	1	116.4870	0.000	1	116.4870	0.000	1	114.2108	2.405	9	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2	C[5,6,6](C[5,5,6,6]C[5,5]C[5,6]C[6])(C[5,6]C[5,5,6]CC)(C[6]C[6]HO)(OH)	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	C[5,6](C[5,6,6]C[5,5,6,6]C[6]O)(C[5,5,6]C[5,5]C[5,6]H)(CH3)2{1|O<2>,3|C<4>,5|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5]C[5,6]C[6])(C[5,6]C[5,5,6]CC)(C[6]C[6]HO)(OH){1|O<2>,2|C<4>,8|H<1>}	C(C[5,6]C[5,5,6]C[5,6,6]C)(H)3	112.8715	1.136	4	112.8715	1.290	4	112.8715	1.290	4	114.2108	2.405	9	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,5]C[5,5]C[5]O)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6,6]C[5,5]C[6]O[6])(C[5,6]C[5,5]C[6]C)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6,6]C[5,5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5,5]C[5,5]C[5]O)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,3|H<1>,3|O<2>}	C[5,6,6](C[5,6,6]C[5,5]C[6]O[6])(C[5,6]C[5,5]C[6]C)(C[6]C[6]HH)(OH){2|C<3>,2|C<4>,3|O<2>,5|H<1>}	C(C[5,6]C[5,6,6]C[5,5]C[6])(H)3	114.5700	0.000	1	114.5700	0.000	1	114.5700	0.000	1	114.2108	2.405	9	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5]O[5]HH)(C[6]C[6]HO)(CH3)	C[5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5]O[5]HH)(C[6]C[6]HO)(CH3){3|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	115.5620	0.000	1	115.5620	0.000	1	115.5620	0.000	1	114.2108	2.405	9	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]2H)(OH)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|H<1>,5|C<4>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]2H)(OH){1|C<3>,4|C<4>,9|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.8960	0.342	2	114.8960	0.117	2	114.8960	0.117	2	114.2108	2.405	9	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]H)(CH3)2	C[5,6,6](C[5,6]C[5,6]CC)(C[6,6]C[6]2H)(C[5]C[5]HH)(C[6]C[6]O)	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]H)(CH3)2{1|C<3>,2|O<1>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6]C[5,6]CC)(C[6,6]C[6]2H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,2|C<3>,7|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	114.8770	5.778	2	114.8770	33.391	2	114.8770	33.391	2	114.1698	4.532	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]O)(COO)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]O)(COO){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.8700	0.000	2	113.8700	0.000	2	113.8700	0.000	2	114.1698	4.532	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HI)(C[6]C[6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|I<1>,1|O<1>,2|C<4>,6|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HI)(C[6]C[6]O){1|O<1>,5|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	115.5610	0.000	1	115.5610	0.000	1	114.0340	1.220	6	114.1698	4.532	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[6]C[6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|O<1>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.5670	0.000	1	112.7945	0.104	2	114.0340	1.220	6	114.1698	4.532	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[6]C[6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C[5,6,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,5|C<4>,7|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.0220	0.000	1	112.7945	0.104	2	114.0340	1.220	6	114.1698	4.532	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6]C[3x6]N[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[6]C[6]O)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|S<4>,3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[3x6]N[5]H)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[6]C[6]O){1|S<4>,3|C<4>,9|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.3513	0.382	3	114.3513	0.146	3	114.0340	1.220	6	114.1698	4.532	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[6]N[5]H)(CH3)2	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH)	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[6]N[5]H)(CH3)2{3|H<1>,5|C<4>}	C[5,6,6](C[5,6,6]C[5,6]2C)(C[5,6]C[6]N[5]H)(C[5,6]C[5,6]CC)(CN[6]HH){1|N<3>,4|H<1>,5|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	115.4779	4.091	8	115.4779	16.737	8	115.4779	16.737	8	115.0268	14.396	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[3,6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[3,6,6]C[3,6]2H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]O[6]HH)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[3,6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){2|C<4>,3|O<2>,7|H<1>}	C[5,6,6](C[3,6,6]C[3,6]2H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]O[6]HH){1|C<3>,1|C<4>,8|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.7610	0.000	1	111.7610	0.000	1	111.7610	0.000	1	115.0268	14.396	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5,6,6](C[5,6,6]C[6,6a]C[6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	C[5,6,6](C[5,6,6]C[6,6a]C[6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(CH3){1|C<4>,1|S<4>,2|C<3>,8|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	114.6840	0.000	1	114.6840	0.000	1	114.6840	0.000	1	115.0268	14.396	10	113.6864	6.569	163	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:2:3:2:	4:1:1:1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:O[5]-2:C[6]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]O[5]O)(CH3)	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(O[5]C[5,6a])(C[6]N[6]C)(OH)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]O[5]O)(CH3){1|N<2>,2|H<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(O[5]C[5,6a])(C[6]N[6]C)(OH){4|C<3>}	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(H)3	113.1220	0.000	1	113.1220	0.000	1	113.1220	0.000	1	113.1220	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5a,6]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5a,6]-3:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[5,6]C[5a,6]N[5]H)(CH3)	C[5,6](C[5,6]C[5,6a]C[5a,6]C)(C[5a,6]C[5a,6]N[5a])(N[5]C[5,6a]C)(H)	C(C[5,6]C[5,6a]C[5a,6]C[5,6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[5,6]C[5a,6]N[5]H)(CH3){1|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[5a,6]C)(C[5a,6]C[5a,6]N[5a])(N[5]C[5,6a]C)(H){1|H<1>,6|C<3>}	C(C[5,6]C[5,6a]C[5a,6]C[5,6])(H)3	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	111.2443	0.116	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[6,6]-3:C[5,6]-4:C-4:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6])(C[5,6]C[6]N[5]H)(CH3)	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]N)(H)	C(C[5,6]C[5,6a]C[5,6]C[6,6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6])(C[5,6]C[6]N[5]H)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]N)(H){1|H<1>,4|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6,6])(H)3	111.0480	0.000	2	111.0480	0.000	2	111.0480	0.000	2	111.2443	0.116	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:3:4:1:	4:4:1:1:	C[6,6a]-3:C[5,6]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(CCHH)	C[5,6](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6]O[6]HH)(H)	C(C[5,6]C[6,6a]C[5,6]2)(CH3)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(CCHH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6]O[6]HH)(H){2|C<3>,2|C<4>}	C(C[5,6]C[6,6a]C[5,6]2)(CH3)(H)2	111.0290	0.000	1	111.0290	0.000	1	111.0290	0.000	1	111.0290	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:4:3:4:	4:3:1:1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3){1|C<4>,4|C<3>}	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	115.8720	0.000	1	115.8720	0.000	1	115.8720	0.000	1	115.8720	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:4:3:4:	4:4:1:1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(CF3)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3){1|C<4>,4|C<3>}	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(CF3)(H)2	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5a]C[6,6a]C)(C[5]C[5,5a]HH)(C[6]O[6]HH)(H)	C(C[5,6]C[5,5a]C[6,6a]C[5,6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CH3){1|O<2>,4|C<3>,6|H<1>}	C[5,6](C[5,6]C[5,5a]C[6,6a]C)(C[5]C[5,5a]HH)(C[6]O[6]HH)(H){1|N<3>,3|C<3>}	C(C[5,6]C[5,5a]C[6,6a]C[5,6])(H)3	110.4360	0.000	1	110.4360	0.000	1	110.4360	0.000	1	111.1410	0.994	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-3:C[5,6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]C[5]H)(CH3)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(H)	C(C[5,6]C[5,6a]C[5,6]2)(H)3	C[5,6](C[5,6a]C[5,6a,6a]C[5,6a])(C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]C[5]H)(CH3){1|O<2>,2|C<4>,3|H<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(H){1|C<4>,2|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]2)(H)3	111.8460	0.000	1	111.8460	0.000	1	111.8460	0.000	1	111.1410	0.994	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	3:4:2:4:	4:1:1:1:	C[5,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6,6a])(C[5,6]C[5,6]O[5]C)(O[5]C[5,6a])(CH3)	C[5,6](C[5,6]C[5,6a]C[6,6a])(C[5,6]C[5,6]O[5]C)(O[5]C[5,6a])(CH3)	C(C[5,6]C[5,6]2O[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6,6a])(C[5,6]C[5,6]O[5]C)(O[5]C[5,6a])(CH3){6|C<3>}	C[5,6](C[5,6]C[5,6a]C[6,6a])(C[5,6]C[5,6]O[5]C)(O[5]C[5,6a])(CH3){6|C<3>}	C(C[5,6]C[5,6]2O[5])(H)3	113.6967	0.350	4	113.6967	0.122	4	113.6967	0.122	4	113.4433	0.214	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	3:4:2:4:	4:1:1:1:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CH3)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CH3){1|C<4>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CH3){1|C<4>,5|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	113.1898	0.455	4	113.1898	0.207	4	113.1898	0.207	4	113.4433	0.214	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	3:4:3:3:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]C)(O[5]C[5,6a])(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO)	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]C)(O[5]C[5,6a])(CH3){1|C<4>,1|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO){1|H<1>,1|O<1>,4|C<3>}	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	110.5260	0.000	1	110.5260	0.000	1	110.5260	0.000	1	110.5260	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(O[6]C[6])(CH3)	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(O[6]C[6])(H)	C(C[5,6]C[5,6a]C[5,6]O[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(O[6]C[6])(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(O[6]C[6])(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6a]C[5,6]O[6])(H)3	110.0950	0.000	1	110.0950	0.000	1	110.0950	0.000	1	110.1227	0.020	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:3:2:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:N[5]-2:C-4:	C[5,6]-4:C[6]-3:S[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]S[5]H)(N[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]N[5]C)(C[6]N[6]O)(S[5]C[5])(H)	C(C[5,6]C[6,6a]C[5,6]N[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]S[5]H)(N[5]C[5])(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]C)(C[6]N[6]O)(S[5]C[5])(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5,6]C[6,6a]C[5,6]N[5])(H)3	110.1365	0.196	2	110.1365	0.038	2	110.1365	0.038	2	110.1227	0.020	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:3:2:4:	4:4:4:1:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(CH3)2(H)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH){1|C<4>,5|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){2|C<4>,4|C<3>}	C(C[5,6]C[5,6]2S[5])(CH3)2(H)	115.6915	0.220	2	115.6915	0.048	2	115.6915	0.048	2	115.6915	0.048	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(O[6]C[6,6])(CH3)	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(N[6]N[6,6]S)(H)	C(C[5,6]C[5,6a]C[5,6]O[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(O[6]C[6,6])(CH3){1|C<4>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(N[6]N[6,6]S)(H){2|C<3>,2|C<4>}	C(C[5,6]C[5,6a]C[5,6]O[6])(H)3	113.4712	1.201	4	113.4712	1.443	4	113.4712	1.443	4	113.4712	1.443	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5,6]-4:O[6]-2:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,5]C[5,5,6]C[5])(C[5,6]C[5,6,6]HH)(O[6]C[6,6])(CH3)	C[5,6](C[5,6,6]C[5,5,6]C[6,6]C)(C[5,6]N[5,5]O[6]C)(H)2	C(C[5,6]C[5,6]N[5,5]O[6])(H)3	C[5,6](N[5,5]C[5,5,6]C[5])(C[5,6]C[5,6,6]HH)(O[6]C[6,6])(CH3){1|C<3>,3|H<1>,5|C<4>}	C[5,6](C[5,6,6]C[5,5,6]C[6,6]C)(C[5,6]N[5,5]O[6]C)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]N[5,5]O[6])(H)3	116.3210	0.325	2	116.3210	0.106	2	116.3210	0.106	2	116.3210	0.106	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,6a]-3:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(O[6]C[6,6a])(CHHO)	C[5,6](C[5,6]C[5,6a]O[6]C)(C[6]C[6,6a]CH)(O[5]C[5,6a])(H)	C(C[5,6]C[5,6a]C[5,6]O[6])(OH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(O[6]C[6,6a])(CHHO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]O[6]C)(C[6]C[6,6a]CH)(O[5]C[5,6a])(H){4|C<3>}	C(C[5,6]C[5,6a]C[5,6]O[6])(OH)(H)2	113.3627	0.305	3	113.3627	0.093	3	113.2525	0.110	4	113.2525	0.110	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,6a]-3:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(O[6]C[6,6a])(CHHO)	C[5,6](C[5,6]C[5,6a]O[6]C)(C[6]C[6,6a]CH)(O[5]C[5,6a])(H)	C(C[5,6]C[5,6a]C[5,6]O[6])(OS)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(O[6]C[6,6a])(CHHO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]O[6]C)(C[6]C[6,6a]CH)(O[5]C[5,6a])(H){4|C<3>}	C(C[5,6]C[5,6a]C[5,6]O[6])(OS)(H)2	112.9220	0.000	1	112.9220	0.000	1	113.2525	0.110	4	113.2525	0.110	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:3:1:	4:1:1:1:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]C[6a]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[5a,6]O[5]C)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(H)	C(C[5,6]C[5a,6]C[5,6]O[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]C[6a]H)(O[5]C[5])(CH3){1|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5a,6]O[5]C)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,4|C<3>,5|H<1>}	C(C[5,6]C[5a,6]C[5,6]O[5])(H)3	118.6870	0.000	1	118.6870	0.000	1	118.6870	0.000	1	118.6870	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:3:3:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CC)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5,6]C[5]N[6]H)(COO)2	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CC)(O[5]C[5])(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5,6]C[5]N[6]H)(COO)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	116.8310	0.000	1	116.8310	0.000	1	116.8310	0.000	1	116.8310	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[5a,6]O[5]C)(C[5]C[5]HH)(C[6]C[6]FF)(H)	C(C[5,6]C[5a,6]C[5,6]O[5])(H)3	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3){1|C<4>,1|O<1>,2|C<3>,2|F<1>,2|H<1>}	C[5,6](C[5,6]C[5a,6]O[5]C)(C[5]C[5]HH)(C[6]C[6]FF)(H){1|N<2>,1|N<3>,1|O<1>,2|F<1>}	C(C[5,6]C[5a,6]C[5,6]O[5])(H)3	112.4320	0.000	1	112.4320	0.000	1	112.4320	0.000	1	112.7739	0.996	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]O[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3){1|C<3>,1|O<1>,3|H<1>,5|C<4>}	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[6,6]O[5])(H)3	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	112.7739	0.996	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:N[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]N[5]C)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(H)	C(C[5,6]C[6,6a]C[5,6]N[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5])(CH3){1|O<2>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[6,6a]N[5]C)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(H){5|C<3>}	C(C[5,6]C[6,6a]C[5,6]N[5])(H)3	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	112.7739	0.996	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6a]N[5,6]H)(C[5,6]C[6,6a]O[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(O[5]C[5])(CH3){1|N<3>,3|C<3>,6|H<1>}	C[5,6](C[5,6]C[5,6a]N[5,6]H)(C[5,6]C[6,6a]O[5]C)(C[5]C[5]HH)(H){2|H<1>,5|C<3>}	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	113.5060	0.000	1	113.5060	0.000	1	113.5060	0.000	1	112.7739	0.996	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]N[6a])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	C[5,6](C[6,6a]C[6,6a]N[6a])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	C(C[5,6]C[6,6a]C[5,6]O[5])(H)3	112.5025	0.244	2	112.5025	0.060	2	112.5025	0.060	2	112.7739	0.996	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	N[6,6]-3:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]N[6,6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]N[6,6]O[5])(H)3	C[5,6](N[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3){2|C<3>,2|C<4>,8|H<1>}	C[5,6](C[5,6]N[6,6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5,6]C[5,6]N[6,6]O[5])(H)3	113.8590	0.238	2	113.8590	0.056	2	113.8590	0.056	2	112.7739	0.996	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	3:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-4:	C[5a,6]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(N[6]C[6]O)(CH3)	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]N[6]C)(N[5]C[5,6a]C)(H)	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(N[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]N[6]C)(N[5]C[5,6a]C)(H){1|H<1>,1|O<2>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	3:4:3:4:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]C[6]H)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(CH3)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]C[6]H)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(CH3){2|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	114.6960	0.000	1	114.6960	0.000	1	114.6960	0.000	1	112.5285	9.396	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	3:4:3:4:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]C[6]H)(CH3)	C(C[5,6]C[6,6a]C[5,6]N[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(CH3){2|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]N[5]C)(C[6]C[6]H)(CH3){1|C<4>,2|H<1>,4|C<3>}	C(C[5,6]C[6,6a]C[5,6]N[5])(H)3	110.3610	0.000	1	110.3610	0.000	1	110.3610	0.000	1	112.5285	9.396	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:2:4:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:O[5]-2:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]H)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(O[5]C[5,6a])(C[6]C[6]HH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]H)(CCHH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(O[5]C[5,6a])(C[6]C[6]HH)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	111.6330	0.000	1	111.6330	0.000	1	111.6330	0.000	1	111.6330	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5,6]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]HH)(C[5]C[5]H)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(N[5,6]C[5]S[6])(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]HH)(C[5]C[5]H)(CH3){1|S<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(N[5,6]C[5]S[6])(H)2{2|C<3>,2|H<1>,2|O<1>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	112.9850	0.444	2	112.9850	0.197	2	112.9850	0.197	2	112.9850	0.197	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:C[5a,6]-3:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(C[5,6]C[5,6]C[5])(CH3)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[5a,6]C[5a,6]N[5a])(N[5]C[5,6a]C)(H)	C(C[5,6]C[5,6a]C[5,6]2)(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(C[5,6]C[5,6]C[5])(CH3){1|C<4>,1|O<2>,2|H<1>,2|N<3>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[5a,6]C[5a,6]N[5a])(N[5]C[5,6a]C)(H){1|C<4>,1|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]2)(H)3	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:3:4:3:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[5]-4:C[5]-3:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6])(CCHH)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)	C(C[5,6]C[5,6a]C[5,6]2)(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6])(CCHH){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6a]C[5,6]2)(CHHN)(H)2	109.4140	0.000	1	109.4140	0.000	1	109.4140	0.000	1	109.4140	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(CH3)	C[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,6]C[5,6a]N[6]C)(H)2	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5,6]C[5,6a]N[6]C)(H)2{1|H<1>,4|C<3>}	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	113.0110	0.000	1	113.0110	0.000	1	113.0110	0.000	1	114.2050	1.379	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5,6]HH)(C[5]O[5]O)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[6]O[5]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5,6]HH)(C[5]O[5]O)(CH3){1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[6]O[5]H)(H)2{1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	114.2450	0.000	1	114.2450	0.000	1	114.2450	0.000	1	114.2050	1.379	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(C[5]N[5]O)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5,6]C[6]N[5]H)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(C[5]N[5]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5,6]C[6]N[5]H)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	114.2050	1.379	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(C[5]C[5]O)(CCHH)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5,6]C[5]N[6]C)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(CHHN)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(C[5]C[5]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5,6]C[5]N[6]C)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(CHHN)(H)2	117.2030	0.000	1	117.2030	0.000	1	117.2030	0.000	1	117.2030	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:2:1:	4:3:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[6,6]-4:O[5]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]O[5]H)(C[6]C[6]H)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]O[6]H)(O[5]C[5,6a])(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]O[5]H)(C[6]C[6]H)(CCHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]O[6]H)(O[5]C[5,6a])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	111.1950	0.000	1	111.1950	0.000	1	111.1950	0.000	1	111.1950	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:2:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3){1|N<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3){1|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.7740	0.000	1	111.7740	0.000	1	111.7740	0.000	1	111.6790	0.018	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:2:4:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3){1|N<3>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3){2|H<1>,3|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	111.6790	0.018	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]C[5]H)(C[5]C[5,6a]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]C[5]H)(C[5]C[5,6a]O)(CH3){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	112.6070	0.000	1	112.6070	0.000	1	112.6070	0.000	1	112.6437	0.450	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:4:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3){1|Cl<1>,1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|Cl<1>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	113.3320	0.000	1	113.3320	0.000	1	112.6620	0.898	2	112.6437	0.450	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:4:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3){1|O<2>,4|C<3>,5|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(H){1|H<1>,1|O<1>,5|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	111.9920	0.000	1	111.9920	0.000	1	112.6620	0.898	2	112.6437	0.450	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:4:1:	4:4:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(CCHH)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(CCHH){3|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(CCHH)(H)2	109.0140	0.000	1	109.0140	0.000	1	109.0140	0.000	1	109.0140	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	114.2340	0.000	1	114.2340	0.000	1	114.2340	0.000	1	113.0780	2.673	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:3:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[4,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[4,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.9220	0.000	1	111.9220	0.000	1	111.9220	0.000	1	113.0780	2.673	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	112.8695	3.709	2	112.8695	13.755	2	112.8695	13.755	2	112.8695	13.755	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:2:3:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:S[5]-2:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a])(C[6]C[6]O)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5]H)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a])(C[6]C[6]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	110.5520	1.505	2	110.5520	2.264	2	110.5520	2.264	2	110.5520	2.264	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:2:4:1:	4:4:2:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:C[6]-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CCHO)	C[5,6](C[5,6]C[5,6a]C[6]C)(O[5]C[5,6a])(C[6]C[6]HH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(OH)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CCHO){2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(O[5]C[5,6a])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(OH)(H)	108.9435	0.293	4	108.9435	0.086	4	108.9435	0.086	4	108.9435	0.086	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H){2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:2:1:	4:3:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H){2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	111.3300	0.000	1	111.3300	0.000	1	111.3300	0.000	1	111.3300	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:2:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H){2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(H)2	113.2380	0.000	1	113.2380	0.000	1	113.2380	0.000	1	113.2380	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5a,6]-3:C[5,6]-4:S[5]-4:C-4:	C[5,6]-4:C[5,6]-3:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3)	C[5,6](C[5,6]C[5a,6]S[5]C)(C[5,6]C[5,6]C[5])(C[5]C[5]H)(H)	C(C[5,6]C[5a,6]C[5,6]S[5])(H)3	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	C[5,6](C[5,6]C[5a,6]S[5]C)(C[5,6]C[5,6]C[5])(C[5]C[5]H)(H){2|C<3>,2|F<1>,2|O<1>,3|C<4>}	C(C[5,6]C[5a,6]C[5,6]S[5])(H)3	113.1930	0.000	1	113.1930	0.000	1	113.1930	0.000	1	113.1930	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:3:1:	4:3:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH){1|Br<1>,1|S<4>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H){1|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	110.4720	0.000	1	110.4720	0.000	1	110.4720	0.000	1	110.4720	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6]H)(CCHH)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H)	C(C[5,6]C[5,6a]C[5,6]2)(CN[5]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6]H)(CCHH){1|N<3>,1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H){1|C<4>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]2)(CN[5]HH)(H)2	112.2720	0.000	1	112.2720	0.000	1	112.2720	0.000	1	111.2138	3.270	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH){1|H<1>,2|C<4>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H){1|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	110.0390	0.000	1	110.0390	0.000	1	110.8610	4.159	3	111.2138	3.270	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(N[6]C[6,6a]S)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH){1|Br<1>,1|H<1>,1|S<4>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(N[6]C[6,6a]S)(H){1|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	113.1830	0.000	1	113.1830	0.000	1	110.8610	4.159	3	111.2138	3.270	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]HH)(CCHH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]HH)(CCHH){1|S<4>,2|C<4>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H){2|H<1>,4|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	109.3610	0.000	1	109.3610	0.000	1	110.8610	4.159	3	111.2138	3.270	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]O)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]O)(C[6]C[6]CC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	110.0010	0.000	1	110.0010	0.000	1	110.0010	0.000	1	111.7245	1.962	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6]C[6]ClH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(CH3){1|Cl<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6]C[6]ClH)(H){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	113.2650	0.000	1	113.2650	0.000	1	111.7577	1.928	3	111.7245	1.962	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(CH3){1|C<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6]C[6]CH)(H){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	111.4770	0.000	1	111.4770	0.000	1	111.7577	1.928	3	111.7245	1.962	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]S)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(CH3){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]S)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	110.5310	0.000	1	110.5310	0.000	1	111.7577	1.928	3	111.7245	1.962	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]O[6]H)(C[5,6]C[6]N[5]H)(CH3)	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6a]C[5,6]C[6,6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]O[6]H)(C[5,6]C[6]N[5]H)(CH3){1|Cl<1>,1|H<1>,4|C<3>,4|C<4>}	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]CC)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6,6])(H)3	111.6250	0.000	1	112.5365	1.662	2	112.5365	1.662	2	111.7245	1.962	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]O[6]H)(C[5,6]C[6]N[5]H)(CH3)	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6a]C[5,6]C[6,6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]O[6]H)(C[5,6]C[6]N[5]H)(CH3){2|H<1>,4|C<3>,4|C<4>}	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]CC)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6,6])(H)3	113.4480	0.000	1	112.5365	1.662	2	112.5365	1.662	2	111.7245	1.962	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:1:	4:2:1:1:	C[5,6]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(OH)(H)2	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO){1|O<1>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[6]C[6]CC)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C[6])(OH)(H)2	112.5360	0.000	1	112.5360	0.000	1	112.5360	0.000	1	112.5360	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:3:4:3:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[5]-4:C[5]-3:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6]H)(CCHH)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)	C(C[5,6]C[5,6a]C[5,6]2)(CN[5]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6]H)(CCHH){1|N<3>,1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|N<3>,4|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]2)(CN[5]HH)(H)2	110.4230	0.000	1	110.4230	0.000	1	110.4230	0.000	1	110.4230	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]O)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3){1|Br<1>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]O)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	111.0040	0.000	1	111.0040	0.000	1	110.5745	0.369	2	110.5745	0.369	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]H)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5,6]C[5,6a]C[6]H)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	110.1450	0.000	1	110.1450	0.000	1	110.5745	0.369	2	110.5745	0.369	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-3:Cl-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HH)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	117.3920	0.000	1	117.3920	0.000	1	117.5505	0.050	2	114.4048	13.267	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-3:Cl-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HO)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HO)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	117.7090	0.000	1	117.7090	0.000	1	117.5505	0.050	2	114.4048	13.267	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[6]C[6]C)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.2590	0.410	2	111.2590	0.168	2	111.2590	0.168	2	114.4048	13.267	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:2:	4:3:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:C-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(CCHH)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(CN)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(CCHH){1|C<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(CN){2|C<3>,6|H<1>}	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	114.6810	0.000	1	114.6810	0.000	1	114.6810	0.000	1	114.6810	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	111.5647	1.318	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.8890	0.000	1	112.8890	0.000	1	112.8890	0.000	1	111.5647	1.318	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]O[6]O)(CH3){2|C<3>,4|H<1>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	110.8480	0.000	1	110.8480	0.000	1	110.8480	0.000	1	111.5647	1.318	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:Cl-1:Cl-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5,6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H)	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5]C[3x5,6]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]C[6])(Cl)2(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5]C[3x5,6]HH)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[6])(Cl)2(H)	111.4225	0.616	2	111.4225	0.379	2	111.4225	0.379	2	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]C[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	C[5,6](C[5,5a]C[5,5a]C[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|N<2>,1|N<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	113.4980	0.000	1	113.4980	0.000	1	113.4859	1.816	11	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5,5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5,5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	112.6710	0.000	2	112.6710	0.000	2	113.4859	1.816	11	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5a]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|Si<4>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5a]HH)(H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	114.7960	0.000	2	115.3460	0.907	3	113.4859	1.816	11	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5a]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5a]HH)(H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	116.4460	0.000	1	115.3460	0.907	3	113.4859	1.816	11	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|N<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	113.6920	0.000	1	112.6934	0.374	5	113.4859	1.816	11	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|N<2>,1|N<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5a]HH)(H){1|C<3>,2|C<4>,2|N<2>,5|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6])(H)3	112.4437	0.288	4	112.6934	0.374	5	113.4859	1.816	11	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){1|O<2>,2|C<4>,3|C<3>,7|H<1>}	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HH)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	110.8460	0.000	1	111.1321	0.211	10	111.1488	0.193	12	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){2|C<3>,3|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HH)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	111.1761	0.548	7	111.1321	0.211	10	111.1488	0.193	12	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){2|C<4>,3|C<3>,8|H<1>}	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HH)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	111.1210	0.004	2	111.1321	0.211	10	111.1488	0.193	12	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HO)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	C[5,6](C[5,5a]C[5,5a]N[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]C[5,5a]HO)(C[6]C[6]HH)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	111.5510	0.000	1	111.5510	0.000	1	111.1488	0.193	12	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5a]N[5,5a]C[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]N[5,5a]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	C[5,6](C[5,5a]N[5,5a]C[5a])(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){2|C<3>,3|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,5a]C[6,6]C)(C[5]N[5,5a]HH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5a]C[5,6]C[6,6])(H)3	110.9130	0.000	1	110.9130	0.000	1	111.1488	0.193	12	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|H<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	114.9340	0.000	1	114.9340	0.000	1	114.9340	0.000	1	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:Cl-1:Cl-1:H-1:	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(Cl)2(H)	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H){3|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[6]C[6]HH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(Cl)2(H)	108.0000	0.000	1	108.0000	0.000	1	108.0000	0.000	1	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[6]C[6]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	117.1445	0.606	2	117.1445	0.367	2	117.1445	0.367	2	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]CH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]CH)(C[6]C[6]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	117.9420	0.000	1	117.9420	0.000	1	117.5435	0.318	2	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]HO)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){2|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]HO)(C[6]C[6]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	117.1450	0.000	1	117.1450	0.000	1	117.5435	0.318	2	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6a]HH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6a]HH)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	112.1480	0.000	1	112.1480	0.000	1	114.0965	3.066	4	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6a]HH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6a]HH)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	116.3960	0.000	1	116.3960	0.000	1	114.0965	3.066	4	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]N[6a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]N[6a])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(H){1|N<2>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	113.9210	0.226	2	113.9210	0.051	2	114.0965	3.066	4	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5a,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5a,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5a,6]C[5,6]C[5])(H)3	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[5,6]C[5a,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|N<2>,1|N<3>,6|H<1>}	C(C[5,6]C[5a,6]C[5,6]C[5])(H)3	111.6890	1.433	2	111.6890	2.052	2	111.6890	2.052	2	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[6]H)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[6]H)(CH3){1|Cl<1>,2|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|Cl<1>,1|N<3>,2|C<3>,4|H<1>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	112.8410	5.333	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:2:	4:2:1:1:	N[5,6]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:O-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]O)(C[6]C[5a,6]HH)(CHHO)	C[5,6](C[5,6]N[5,6]C[6]C)(C[6]C[5a,6]CC)(C[5]C[5,6]HH)(OH)	C(C[5,6]C[5,6]N[5,6]C[6])(OH)(H)2	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]O)(C[6]C[5a,6]HH)(CHHO){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,6]N[5,6]C[6]C)(C[6]C[5a,6]CC)(C[5]C[5,6]HH)(OH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]N[5,6]C[6])(OH)(H)2	114.5015	1.391	2	114.5015	1.935	2	114.5015	1.935	2	114.5015	1.935	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(CH3)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	112.0755	0.006	2	112.0755	0.000	2	112.0755	0.000	2	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HO)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CH3){2|O<2>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.1020	0.000	1	113.1020	0.000	1	113.1020	0.000	1	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.1850	0.000	1	113.1850	0.000	1	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.9015	0.517	2	113.1641	0.585	7	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.3040	0.000	1	113.1641	0.585	7	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.9130	0.000	1	113.1641	0.585	7	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.9430	0.000	1	113.1641	0.585	7	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.5930	0.310	2	113.1641	0.585	7	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.6150	0.000	1	113.0063	0.370	20	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.4755	0.128	2	113.0063	0.370	20	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.6530	0.000	1	113.0063	0.370	20	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.1192	0.520	16	113.0063	0.370	20	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	115.2520	0.000	1	115.2520	0.000	1	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.1400	0.000	1	112.4635	0.915	2	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.7870	0.000	1	112.4635	0.915	2	113.0852	0.570	31	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	N[5a,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]CC)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]N[5a,6]C[5]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]N[5a,6]C[5,6]C[5])(H)3	C[5,6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]N[5a,6]C[5]C)(C[5,6]C[5]C[6]H)(CH3)2{1|C<3>,1|N<2>,6|H<1>}	C(C[5,6]N[5a,6]C[5,6]C[5])(H)3	116.4895	0.378	2	116.4895	0.143	2	116.4895	0.143	2	113.2187	1.195	36	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[6]-2:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(O[6]C[6,6a])(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]O[5]O[6]C)(H)2	C(C[5,6]C[5,6]O[5]O[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(O[6]C[6,6a])(O[5]C[5])(CH3){2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]O[5]O[6]C)(H)2{2|C<3>,2|H<1>}	C(C[5,6]C[5,6]O[5]O[6])(H)3	118.0830	0.433	3	118.0830	0.188	3	118.0830	0.188	3	118.0830	0.188	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]B[5])(O[6]C[6])(CHHO)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]B[5])(H)	C(C[5,6]C[5,6]O[5]O[6])(OH)(H)2	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]B[5])(O[6]C[6])(CHHO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]B[5])(H){1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5,6]C[5,6]O[5]O[6])(OH)(H)2	114.3970	0.000	1	114.3970	0.000	1	115.3287	1.395	4	115.3287	1.395	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]C[5])(O[6]C[6])(CHHO)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]O[5]O[6])(OS)(H)2	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]C[5])(O[6]C[6])(CHHO){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]C[5])(H){1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6]O[5]O[6])(OS)(H)2	115.6393	1.230	3	115.6393	1.513	3	115.3287	1.395	4	115.3287	1.395	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:2:1:	4:3:2:1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]C[5])(O[6]C[6])(CCHO)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]C[5])(O[6]C[6])(CCHO){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]C[5])(H){1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	113.1410	0.000	1	113.1410	0.000	1	113.1410	0.000	1	113.1410	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:2:3:	4:1:1:1:	C[5,6]-4:O[6]-2:O[5]-2:C-4:	C[6]-4:C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]C)(O[6]C[6,6a])(O[5]C[5])(CH3)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]O[5]O[6]C)(N[5]C[5])(COO)	C(C[5,6]C[5,6]O[5]O[6])(H)3	C[5,6](C[5,6]C[6]N[5]C)(O[6]C[6,6a])(O[5]C[5])(CH3){2|H<1>,3|C<3>}	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]O[5]O[6]C)(N[5]C[5])(COO){1|H<1>,4|C<3>}	C(C[5,6]C[5,6]O[5]O[6])(H)3	118.6830	0.000	1	118.6830	0.000	1	118.6830	0.000	1	118.6830	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(O[5]C[5])(O[6]C[6])(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]C)(CH3)(H)	C(C[5,6]C[5,6]O[5]O[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(O[5]C[5])(O[6]C[6])(CH3){1|C<2>,1|H<1>,1|N<2>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]C)(CH3)(H){1|C<4>,1|N<2>,2|C<2>}	C(C[5,6]C[5,6]O[5]O[6])(H)3	118.3400	0.000	1	118.3400	0.000	1	118.3400	0.000	1	117.6680	0.339	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[6]-2:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(O[5]C[5])(CH3)	C[5,6](C[5,6]O[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]O[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(O[5]C[5])(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[5,6]O[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	C(C[5,6]C[5,6]O[5]O[6])(H)3	117.3570	0.000	1	117.3320	0.001	2	117.3320	0.001	2	117.6680	0.339	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[6]-2:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(O[5]C[5])(CH3)	C[5,6](C[5,6]O[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]O[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(O[5]C[5])(CH3){3|C<3>,5|H<1>}	C[5,6](C[5,6]O[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	C(C[5,6]C[5,6]O[5]O[6])(H)3	117.3070	0.000	1	117.3320	0.001	2	117.3320	0.001	2	117.6680	0.339	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:2:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CO)(O[5]C[5])(O[6]C[6])(CH3)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH)	C(C[5,6]C[5,6]O[5]O[6])(H)3	C[5,6](C[5,6]C[5,6]CO)(O[5]C[5])(O[6]C[6])(CH3){2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH){2|H<1>,3|C<4>}	C(C[5,6]C[5,6]O[5]O[6])(H)3	116.5710	0.000	1	116.5710	0.000	1	116.5710	0.000	1	116.5710	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]H)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]H)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]C)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	113.6080	2.464	2	113.6080	6.069	2	113.6080	6.069	2	113.9897	3.472	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C[6]-3:C-4:	N[5,5]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]N[5,5]C[6]H)(O[5]C[5,5])(C[6]C[6]H)(CH3)	C[5,6](N[5,5]C[5,5]S[5])(C[5,6]C[6]O[5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]N[5,5]C[6]H)(O[5]C[5,5])(C[6]C[6]H)(CH3){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[5,6](N[5,5]C[5,5]S[5])(C[5,6]C[6]O[5]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>,3|O<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	113.9897	3.472	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:3:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:O[6]-2:C[5]-3:C-4:	C[5,6]-4:C[6]-3:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(O[6]C[6,6a])(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)(C[5]C[5]O)(OH)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(O[6]C[6,6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|O<1>}	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)(C[5]C[5]O)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	113.1660	0.000	1	113.1660	0.000	1	113.1660	0.000	1	113.1660	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:3:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-3:C-4:	C[5,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]O)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]O)(CH3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(H){2|H<1>,2|O<1>,3|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	113.8230	0.000	1	113.8230	0.000	1	113.8230	0.000	1	113.8230	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5,6]C[5,6]2H)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(C[6]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5,6]C[5,6]2H)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:3:4:	4:4:4:1:	4:4:4:4:	C[5,6]-4:O[5]-2:C[6]-3:C-4:	C[5,3x6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,6]C[5,3x6]C[6]H)(O[5]C[5,3x6])(C[6]C[6]H)(CC3)	C[5,6](C[5,3x6]C[5,3x6]O[6,6]C[6])(C[5,6]C[6]O[5]C)(C[6]C[6]2H)(H)	C(C[5,6]C[5,6]C[6]O[5])(CH3)3	C[5,6](C[5,6]C[5,3x6]C[6]H)(O[5]C[5,3x6])(C[6]C[6]H)(CC3){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5,6](C[5,3x6]C[5,3x6]O[6,6]C[6])(C[5,6]C[6]O[5]C)(C[6]C[6]2H)(H){1|O<1>,3|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(CH3)3	119.9180	0.000	1	119.9180	0.000	1	119.9180	0.000	1	119.9180	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[6]H)(O[5]C[5,6a])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]C)(O[6]C[6])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6a]O[6]H)(O[5]C[5,6a])(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]C)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	3:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]HO)(CHHO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]HO)(CHHO){3|C<3>,3|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]C)(C[6]C[6]HH)(H){2|H<1>,2|O<2>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	108.0220	0.000	1	108.0220	0.000	1	108.0220	0.000	1	108.0220	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	112.8230	0.000	1	112.8230	0.000	1	112.5505	0.149	2	113.6653	1.706	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	112.2780	0.000	1	112.2780	0.000	1	112.5505	0.149	2	113.6653	1.706	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)(C[5]C[5]CH)(H){2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	114.7800	0.014	2	114.7800	0.000	2	114.7800	0.000	2	113.6653	1.706	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[6]O[5]H)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[6]O[5]H)(N[5]C[5]C)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	111.0610	0.000	1	111.0610	0.000	1	111.0610	0.000	1	111.0610	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[3,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5,6](C[3,5,6]C[3,6]C[5]O[3])(C[5,6]O[5,6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[3,5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5,6](C[3,5,6]C[3,6]C[5]O[3])(C[5,6]O[5,6]C[5]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	111.2260	0.000	1	111.2260	0.000	1	111.2260	0.000	1	112.3859	2.492	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	110.5840	0.000	1	110.5840	0.000	1	112.6388	3.318	5	112.3859	2.492	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3){4|C<4>,5|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	110.9750	0.000	1	110.9750	0.000	1	112.6388	3.318	5	112.3859	2.492	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){4|C<4>,5|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	113.5350	0.983	2	113.5350	0.966	2	112.6388	3.318	5	112.3859	2.492	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HO)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]O[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	114.5650	0.000	1	114.5650	0.000	1	112.6388	3.318	5	112.3859	2.492	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){3|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H){2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	112.3859	2.492	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]C)(O[5,6]C[5,6])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]O[5,6]C[6]C)(C[6]C[6]HH)(CHN)	C(C[5,6]C[5,6]O[5,6]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]C)(O[5,6]C[5,6])(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]O[5,6]C[6]C)(C[6]C[6]HH)(CHN){3|C<4>,7|H<1>}	C(C[5,6]C[5,6]O[5,6]C[6])(H)3	115.6275	0.273	4	115.6275	0.075	4	115.6275	0.075	4	115.6275	0.075	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	3:4:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){2|C<4>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH){1|C<4>,5|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	113.8430	0.185	2	113.8430	0.034	2	113.8430	0.034	2	113.8430	0.034	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:2:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-3:N[5]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6]C)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]H)(N[5]C[5])(OH)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6]C)(O[5]C[5])(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]H)(N[5]C[5])(OH){1|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	114.7390	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|C<4>,1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	112.7830	0.642	3	112.3069	0.954	9	111.7328	2.397	11	111.7328	2.397	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|Fe<8>,1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|Fe<8>,1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	110.8225	0.404	2	112.3069	0.954	9	111.7328	2.397	11	111.7328	2.397	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|H<1>,2|C<4>,3|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	113.1470	0.154	2	112.3069	0.954	9	111.7328	2.397	11	111.7328	2.397	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|Ru<8>,1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|Ru<8>,1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	112.2370	0.339	2	112.3069	0.954	9	111.7328	2.397	11	111.7328	2.397	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3){1|N<2>,1|S<2>,3|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3){2|N<2>,3|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	109.2520	0.000	1	109.1495	0.021	2	111.7328	2.397	11	111.7328	2.397	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3)	C(C[5,6]C[5,6]2S[5])(H)3	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3){2|N<2>,3|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3){1|N<2>,1|S<2>,3|C<3>}	C(C[5,6]C[5,6]2S[5])(H)3	109.0470	0.000	1	109.1495	0.021	2	111.7328	2.397	11	111.7328	2.397	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:2:4:	4:4:1:1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH)	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	112.3615	0.274	2	112.3615	0.075	2	112.3615	0.075	2	112.3615	0.075	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]C)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.7780	0.000	1	114.7780	0.000	1	114.7780	0.000	1	114.7780	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(N[5]C[6a]C[5])(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(N[5]C[6a]C[5])(C[6]C[6]CH)(H){1|H<1>,2|O<1>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.0870	0.000	1	113.9520	0.036	2	113.9520	0.036	2	113.9520	0.036	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(CH3){2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	113.8170	0.000	1	113.9520	0.036	2	113.9520	0.036	2	113.9520	0.036	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]C)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(OSi)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]C)(O[5]C[5])(CHHO){2|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OSi)(H)2	112.5210	0.000	1	112.5210	0.000	1	114.4004	1.940	5	114.4004	1.940	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]O)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]O)(O[5]C[5])(CHHO){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H){1|N<2>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	114.2160	0.000	1	114.8702	1.115	4	114.4004	1.940	5	114.4004	1.940	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]O)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]O)(O[5]C[5])(CHHO){1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	114.5880	1.129	2	114.8702	1.115	4	114.4004	1.940	5	114.4004	1.940	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]O)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]O)(O[5]C[5])(CHHO){1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	116.0890	0.000	1	114.8702	1.115	4	114.4004	1.940	5	114.4004	1.940	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6,6]O)(O[5]C[5])(CCHH)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[5,6,6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6,6]O)(O[5]C[5])(CCHH){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[5,6,6]HO)(O[5]C[5])(H){1|H<1>,1|O<1>,4|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	113.7150	0.000	1	113.7150	0.000	1	113.7150	0.000	1	115.4130	5.766	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:O[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:O-3:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(O[6]C[6]Pt)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]O[5]O[6])(OPtH)(H)2	C[5,6](C[5,6]C[5,6]O[5]H)(O[6]C[6]Pt)(O[5]C[5])(CHHO){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]O[5]O[6]C)(O[5]C[5])(H){1|Pt<6>,1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6]O[5]O[6])(OPtH)(H)2	117.1110	0.000	1	117.1110	0.000	1	117.1110	0.000	1	115.4130	5.766	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:N[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]O)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(N[5]C[5])(CH3)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]O)(O[5]C[5])(CH3){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(N[5]C[5])(CH3){1|C<3>,1|O<1>,2|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5,6]-2:C-4:	C[5,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[6]C[5a,6]O)(O[5,6]C[5,6])(CH3)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]O[5,6]C[6]C)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]O[5,6]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[6]C[5a,6]O)(O[5,6]C[5,6])(CH3){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]O[5,6]C[6]C)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]O[5,6]C[6])(H)3	116.6450	0.000	1	116.6450	0.000	1	116.6450	0.000	1	114.6881	0.660	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]BrH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|Br<1>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]BrH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.6740	0.158	2	114.6740	0.025	2	114.5250	0.343	12	114.6881	0.660	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|Cl<1>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.8480	0.321	5	114.8480	0.103	5	114.5250	0.343	12	114.6881	0.660	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.3280	0.000	1	114.1424	0.509	5	114.5250	0.343	12	114.6881	0.660	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.0960	0.815	4	114.1424	0.509	5	114.5250	0.343	12	114.6881	0.660	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]C[5])(O[5]C[5,6])(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2O[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]C[5])(O[5]C[5,6])(CH3){1|C<3>,3|H<1>,6|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HH)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2O[5])(H)3	114.1330	0.000	1	114.1330	0.000	1	115.3620	1.139	3	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]C[5])(O[5]C[5,6])(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]2O[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]C[5])(O[5]C[5,6])(CH3){1|O<2>,3|H<1>,7|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HO)(H){1|C<3>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]2O[5])(H)3	115.9765	0.112	2	115.9765	0.013	2	115.3620	1.139	3	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:O[6]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O)(O[6]C[6])(CH3)	C[5,6](C[5,6]C[5]O[6]C)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O)(O[6]C[6])(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]O[6]C)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	115.7975	0.368	2	115.7975	0.136	2	115.7975	0.136	2	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CF3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(F)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CF3){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	C(C[5,6]C[5,6]C[6]O[5])(F)3	110.3540	0.000	1	110.3540	0.000	1	110.3540	0.000	1	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.1110	0.000	1	112.1110	0.000	1	113.7296	2.008	11	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.4890	0.041	2	112.6060	0.042	3	113.7296	2.008	11	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){2|C<4>,6|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.8400	0.000	1	112.6060	0.042	3	113.7296	2.008	11	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.4295	0.519	4	114.4295	0.269	4	113.7296	2.008	11	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]O)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]O)(O[5]C[5])(CH3){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|O<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.0460	0.000	1	112.0460	0.000	1	113.7296	2.008	11	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]O)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]O)(O[5]C[5])(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|O<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	115.6665	0.698	2	115.6665	0.487	2	113.7296	2.008	11	114.0624	3.035	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:N[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:Br-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]Br)(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]C)(C[5]C[5,6a]HO)(Br)	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]Br)(C[5,6a]C[5,6a]C[6a])(N[6]C[6]C)(CH3){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]C)(C[5]C[5,6a]HO)(Br){1|C<4>,1|H<1>,5|C<3>}	C(C[5,6]C[5,6a]C[5,6]N[6])(H)3	115.1010	0.000	1	115.1010	0.000	1	115.1010	0.000	1	115.1010	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O)(C[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O)(C[6]C[6]C)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H){1|O<1>,2|C<4>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.9640	0.588	2	115.0113	0.180	3	115.0113	0.180	3	113.8937	5.116	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O)(C[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O)(C[6]C[6]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]C)(C[6]C[6]2)(H){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.1060	0.000	1	115.0113	0.180	3	115.0113	0.180	3	113.8937	5.116	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]N[5])(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<3>,1|N<3>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]N[5])(C[6]C[6]H)(H){1|S<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	110.5410	0.000	1	110.5410	0.000	1	110.5410	0.000	1	113.8937	5.116	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]C[5]H)(CH3)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]C)(H)2	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]C[5]H)(CH3){2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]C)(H)2{1|C<3>,1|N<3>,2|H<1>,2|O<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	115.0410	0.000	1	115.0410	0.000	1	114.8220	0.096	2	115.3887	1.011	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]O[5]C)(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]O[5]C)(CH3){3|C<4>}	C[5,6](C[5,6]C[6]N[5]C)(C[5,6]C[6]O[5]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	114.6030	0.000	1	114.6030	0.000	1	114.8220	0.096	2	115.3887	1.011	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:N[6]-3:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(C[5]N[5]O)(CH3)	C[5,6](C[5,6]C[6,6a]N[5]C)(C[5,6]C[5]N[6]C)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(C[5]N[5]O)(CH3){4|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]C)(C[5,6]C[5]N[6]C)(H)2{1|H<1>,1|O<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	116.5220	0.000	1	116.5220	0.000	1	116.5220	0.000	1	115.3887	1.011	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]2O[5])(O[6]C[6])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(C[6]C[6]O)(CH3){1|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]2O[5])(O[6]C[6])(H){2|O<1>,4|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.9010	0.000	2	114.9010	0.000	2	114.9010	0.000	2	114.9010	0.000	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>,2|O<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	110.3710	0.000	1	110.7990	0.366	2	110.7990	0.366	2	110.7990	0.366	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>,1|S<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	111.2270	0.000	1	110.7990	0.366	2	110.7990	0.366	2	110.7990	0.366	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:3:1:	4:3:2:1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(C[6]C[6]C)(CC[6a]HO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HO)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(OSi)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(C[6]C[6]C)(CC[6a]HO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HO)(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(OSi)(H)	114.7385	0.086	2	114.7385	0.007	2	114.7385	0.007	2	114.7385	0.007	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2990	0.000	1	110.4510	0.046	2	110.4510	0.046	2	111.2280	3.533	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6030	0.000	1	110.4510	0.046	2	110.4510	0.046	2	111.2280	3.533	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6])(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6])(C[5]C[5]O)(CH3){1|C<4>,4|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.3400	0.000	1	115.3400	0.000	1	115.3400	0.000	1	111.2280	3.533	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,6|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|S<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	110.5885	0.683	4	110.5885	0.467	4	110.5885	0.467	4	111.2280	3.533	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CCHH){1|C<3>,2|O<2>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	111.3700	0.553	2	111.3700	0.306	2	111.3700	0.306	2	111.6320	0.359	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH)	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CH3)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH){2|C<3>,6|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|S<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(CH3)(H)2	112.1560	0.000	1	112.1560	0.000	1	112.1560	0.000	1	111.6320	0.359	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:C[5,6]-3:C[6]-3:C-4:	C[5,6]-4:C[6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6])(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(C[6]N[6]HH)(C[5]C[5]O)	C(C[5,6]C[5,6]2C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6])(C[6]C[6]O)(CCHH){1|N<3>,1|O<1>,1|O<2>,2|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(C[6]N[6]HH)(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]2C[6])(CCHH)(H)2	115.7730	0.000	1	115.7730	0.000	1	115.7730	0.000	1	115.7730	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]C)(C[6]C[6]O)(CH3)	C[5,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]C)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[5,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6a]C[6])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6a]C[6])(H){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8560	0.000	1	112.8560	0.000	1	112.8560	0.000	1	112.8560	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	3:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]CH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3305	1.524	2	110.3305	2.322	2	110.3305	2.322	2	110.3305	2.322	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:2:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:O[5,6]-2:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]O[5,6]C[5]H)(C[5,6]C[5,6]O)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(O[5,6]C[5,6])(C[5]C[5]H)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]O[5,6]C[5]H)(C[5,6]C[5,6]O)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(O[5,6]C[5,6])(C[5]C[5]H)(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C[6]-4:C-4:	C[5,6]-4:N[5]-3:C[6a]-3:O[6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6a]N[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6])	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6a]N[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,4|C<3>,6|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	113.3980	0.000	1	113.3980	0.000	1	113.3980	0.000	1	113.3980	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:3:3:4:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C[6]-4:C-4:	C[5,6]-4:N[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,4|H<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH){4|H<1>,6|C<3>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	112.9770	0.000	1	112.9770	0.000	1	112.9770	0.000	1	112.9770	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:3:4:4:	4:4:1:1:	C[5,6]-4:C[5,6]-3:S[5]-4:C-4:	C[5,6]-4:C[5,6]-3:S[5]-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH)	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH){1|C<2>,2|O<1>,5|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH){1|C<2>,2|O<1>,5|C<3>}	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	114.2990	0.079	2	114.2990	0.006	2	114.2990	0.006	2	114.2990	0.006	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5,6]O)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5,6]O)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,5]-3:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,5]C[5,5]C[5])(C[6]C[6,6]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]O[5]H)(C[5,6]C[5,5]C[6]C)(O[5]C[5,5])(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,5]C[5,5]C[5])(C[6]C[6,6]CH)(CH3){1|O<2>,2|H<1>,6|C<4>}	C[5,6](C[5,6]C[5,6,6]O[5]H)(C[5,6]C[5,5]C[6]C)(O[5]C[5,5])(H){1|C<3>,3|H<1>,5|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.7333	0.213	3	109.7333	0.046	3	109.7333	0.046	3	111.8627	4.050	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]O)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5,5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]O)(C[6]C[6]CH)(CH3){1|C<3>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5,5])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4925	0.148	2	113.4925	0.022	2	113.6150	0.056	3	111.8627	4.050	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]O)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5,5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]O)(C[6]C[6]CH)(CH3){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5,5])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.8600	0.000	1	113.8600	0.000	1	113.6150	0.056	3	111.8627	4.050	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6,6]C[5]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6,6]C[5]C)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.9940	0.000	1	112.9940	0.000	1	112.9940	0.000	1	111.8627	4.050	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.3800	0.000	1	112.3800	0.000	1	109.9140	12.162	2	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5])(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5])(C[6]C[6]CH)(CH3){2|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HH)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	107.4480	0.000	1	107.4480	0.000	1	109.9140	12.162	2	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[5,6]C[6])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[5,6]C[6])(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H){2|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	113.0320	0.000	1	113.0320	0.000	1	113.0320	0.000	1	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6a]C[5,6a]2)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6a]HH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6a]C[5,6a]2)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6a]HH)(H){2|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6a]C[5,6]C[6])(H)3	113.6850	0.000	1	113.6850	0.000	1	113.6850	0.000	1	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[3,5]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]C[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]C[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	117.7295	0.070	2	117.9927	0.210	3	117.2492	1.154	5	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[3,5]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]C[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3){3|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]C[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H){1|Cl<1>,1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	118.5190	0.000	1	117.9927	0.210	3	117.2492	1.154	5	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[3,5]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]O[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]O[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H){1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.1340	0.223	2	116.1340	0.050	2	117.2492	1.154	5	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[3,5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[3,5]O)(C[6]C[6]HH)(CH3){4|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[3,5]HH)(H){1|C<3>,1|O<1>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4450	0.000	1	113.4450	0.000	1	113.0339	0.438	8	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5,5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5,5]O)(C[6]C[6]HH)(CH3){4|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5,5]HH)(H){1|C<3>,1|O<1>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2200	0.000	1	113.2200	0.000	1	113.0339	0.438	8	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5])(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5])(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6810	0.176	4	112.6810	0.031	4	113.0339	0.438	8	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]N[5a]C[5])(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]N[5a]C[5])(C[6]C[6]HH)(CH3){1|C<3>,1|N<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|N<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4410	1.392	2	113.4410	1.937	2	113.0339	0.438	8	113.9448	7.154	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:3:	4:2:1:1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CC)(CHHO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO)	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CC)(CHHO){2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OH)(H)2	110.2500	0.820	2	110.2500	0.673	2	110.2500	0.673	2	110.2500	0.673	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(CH3)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(CH3){3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	113.7830	0.337	2	113.7830	0.113	2	113.7830	0.113	2	113.9097	0.105	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	114.1630	0.000	1	114.1630	0.000	1	114.1630	0.000	1	113.9097	0.105	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	3:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O-2:C-4:	C[5,5,6]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6])(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]CO)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(OC[6])(CH3){2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]CO)(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5a,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5a,6]O[5]H)(C[6]C[6]HO)(O[5]C[5])(CH3)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5a,6]O[5]H)(C[6]C[6]HO)(O[5]C[5])(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]C)(O[5]C[5])(H){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	110.7970	0.000	2	110.7970	0.000	2	110.7970	0.000	2	110.7970	0.000	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3){1|H<1>,3|C<3>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3){1|N<2>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	115.9020	0.000	1	115.9020	0.000	1	115.9020	0.000	1	116.2495	0.242	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3){2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]H)(CH3){1|N<3>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	116.5970	0.000	1	116.5970	0.000	1	116.5970	0.000	1	116.2495	0.242	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[3,6]-4:O[5]-2:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]H)(C[3,6]C[3,6]O[3]H)(O[5]C[5,6a])(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[3,6]O[5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[3,6]C[5,6]O[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6]H)(C[3,6]C[3,6]O[3]H)(O[5]C[5,6a])(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[3,6]O[5]C)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5,6]C[3,6]C[5,6]O[5])(H)3	112.0600	0.029	3	112.0600	0.001	3	112.0600	0.001	3	112.0600	0.001	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:2:3:1:	4:1:1:1:	C[6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:O[6]-2:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(O[6]C[6,6a])(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(O[5]C[5])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(O[6]C[6,6a])(C[5]C[5]H)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	111.0250	0.000	1	111.0250	0.000	1	111.0250	0.000	1	111.0250	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:3:2:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-3:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6,6]HO)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[5,6,6]O)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(OC)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6,6]HO)(O[5]C[5])(CHHO){1|H<1>,1|O<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[5,6,6]O)(O[5]C[5])(H){1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(OC)(H)2	110.0540	0.000	1	110.0540	0.000	1	110.0540	0.000	1	110.0540	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[6]-4:N[5]-2:C-4:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(N[5]C[5])(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]O)(O[5]C[5])(CH3)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]ClH)(N[5]C[5])(CH3){1|C<3>,1|O<1>,2|C<4>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]O)(O[5]C[5])(CH3){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	113.8260	0.000	1	113.8260	0.000	1	113.8260	0.000	1	113.8260	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:N[6]-3:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]CH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(N[6]C[6,6a]S)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]CH)(O[5]C[5])(CH3){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(N[6]C[6,6a]S)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	110.7250	0.000	1	110.7250	0.000	1	110.9275	0.082	2	110.9275	0.082	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:N[6]-3:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(N[6]C[6,6a]S)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]HH)(O[5]C[5])(CH3){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(N[6]C[6,6a]S)(C[5]C[5]H)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	111.1300	0.000	1	111.1300	0.000	1	110.9275	0.082	2	110.9275	0.082	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:3:4:1:	4:1:1:1:	C[6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6]C[5a,6]C[6a]H)(C[5,6]C[5]N[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(N[6]C[5a,6]S)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[6]C[5a,6]C[6a]H)(C[5,6]C[5]N[6]H)(O[5]C[5])(CH3){1|O<1>,1|O<2>,1|S<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(N[6]C[5a,6]S)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	111.1080	0.000	1	111.1080	0.000	1	111.1080	0.000	1	111.1080	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:3:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:S[5]-2:C-4:	C[5,6]-4:N[5]-3:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6a]C[6]H)(S[5]C[5])(CH3)	C[5,6](C[5,6]C[6]S[5]C)(N[5]C[6a]C[5])(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[6]S[5])(H)3	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6a]C[6]H)(S[5]C[5])(CH3){1|S<1>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[6]S[5]C)(N[5]C[6a]C[5])(C[6]C[6]HH)(OH){1|C<4>,1|H<1>,1|O<1>,1|S<1>,3|C<3>}	C(C[5,6]C[5,6]C[6]S[5])(H)3	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:Cl-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(O[5]C[5,5])(CClHH)	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(Cl)(H)2	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(O[5]C[5,5])(CClHH){1|N<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[5,6]C[6]O[5]C)(H)2{1|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(Cl)(H)2	111.2300	0.000	1	111.2300	0.000	1	111.2300	0.000	1	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:Cl-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]ClH)(C[6]C[6]HH)(O[5]O[5])(CH3)	C[5,6](C[5,6,6]C[6,6a]C[6,6]O[5])(C[5,6]C[6]O[5]C)(Cl)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6,6]ClH)(C[6]C[6]HH)(O[5]O[5])(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[6,6a]C[6,6]O[5])(C[5,6]C[6]O[5]C)(Cl)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.7665	0.916	2	114.7665	0.839	2	114.7665	0.839	2	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(O[5]C[5,5])(CH3)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(O[5]C[5,5])(CH3){1|H<1>,1|N<2>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[6]O[5]C)(H)2{1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.6530	0.000	1	115.2010	0.601	2	115.0190	0.340	4	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(O[5]C[5,5])(CH3)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(O[5]C[5,5])(CH3){1|H<1>,1|O<2>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[6]O[5]C)(H)2{1|H<1>,2|O<2>,3|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	115.7490	0.000	1	115.2010	0.601	2	115.0190	0.340	4	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(O[5]C[5])(CH3){1|H<1>,1|O<1>,2|C<3>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[6]O[5]C)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.4590	0.000	1	114.4590	0.000	1	115.0190	0.340	4	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]HH)(O[5]N[5])(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]HH)(O[5]N[5])(CH3){1|C<3>,3|C<4>}	C[5,6](C[5,6]C[6]N[5]C)(C[5,6]C[6]O[5]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	115.2150	0.000	1	115.2150	0.000	1	115.0190	0.340	4	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:I-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHI)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(H)2(I)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHI){1|C<3>,1|C<4>,2|C<2>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2{1|C<4>,2|C<2>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)2(I)	118.5200	0.000	1	117.4405	2.331	2	117.4405	2.331	2	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:I-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHI)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(H)2(I)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHI){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)2(I)	116.3610	0.000	1	117.4405	2.331	2	117.4405	2.331	2	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]CN)(Se[5]Se[5])(CH3)	C[5,6](C[5,6]Se[5]C[6]C)(C[5,6]Se[5]C[6]H)(H)2	C(C[5,6]C[5,6]Se[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]CN)(Se[5]Se[5])(CH3){1|C<4>,3|H<1>}	C[5,6](C[5,6]Se[5]C[6]C)(C[5,6]Se[5]C[6]H)(H)2{1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	110.9640	0.000	1	110.9640	0.000	1	112.6884	1.100	7	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3)	C[5,6](C[5,6]Se[5]C[6]C)(C[5,6]Se[5]C[6]H)(H)2	C(C[5,6]C[5,6]Se[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3){1|C<4>,3|H<1>}	C[5,6](C[5,6]Se[5]C[6]C)(C[5,6]Se[5]C[6]H)(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	113.4820	0.000	1	113.2285	0.653	4	112.6884	1.100	7	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3)	C[5,6](C[5,6]Se[5]C[6]C)(C[5,6]Se[5]C[6]H)(H)2	C(C[5,6]C[5,6]Se[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3){1|C<4>,3|H<1>}	C[5,6](C[5,6]Se[5]C[6]C)(C[5,6]Se[5]C[6]H)(H)2{1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	113.1440	0.968	3	113.2285	0.653	4	112.6884	1.100	7	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3)	C[5,6](C[5,6]Se[5]C[6]C)2(H)2	C(C[5,6]C[5,6]Se[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,6]Se[5]C[6]C)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	112.0190	0.000	1	112.0190	0.000	1	112.6884	1.100	7	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HO)(Se[5]Se[5])(CH3)	C[5,6](C[5,6]Se[5]C[6]C)2(H)2	C(C[5,6]C[5,6]Se[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HO)(Se[5]Se[5])(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,6]Se[5]C[6]C)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	112.9220	0.000	1	112.9220	0.000	1	112.6884	1.100	7	114.0337	3.966	16	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(O[5]C[5,5])(CHHO)	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(O[5]C[5,5])(CHHO){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[6]O[5]C)(H)2{1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	115.8080	0.000	1	115.8080	0.000	1	115.8080	0.000	1	114.8303	0.693	25	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5,6])(CHHO)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5,6])(CHHO){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[6]O[5]C)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	114.1123	0.859	3	114.1123	0.739	3	114.7896	0.680	24	114.8303	0.693	25	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHO){1|C<3>,1|C<4>,2|C<2>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2{1|C<4>,2|C<2>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	115.0080	0.000	1	114.8863	0.629	21	114.7896	0.680	24	114.8303	0.693	25	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHO){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	114.8282	0.800	19	114.8863	0.629	21	114.7896	0.680	24	114.8303	0.693	25	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(CHHO){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	115.8700	0.000	1	114.8863	0.629	21	114.7896	0.680	24	114.8303	0.693	25	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,3x6]C[5,6]O[5])(C[5,6]C[5,6]O[5]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[5,6,6]O[5]C)(C[5,6]C[5,6,6]O[5]H)(O[5]C[5])(H)	C(C[5,6]C[5,6,6]C[5,6]O[5])(H)3	C[5,6](C[5,6,6]C[5,3x6]C[5,6]O[5])(C[5,6]C[5,6]O[5]H)(O[5]C[5])(CH3){1|C<3>,2|H<1>,2|O<2>,6|C<4>}	C[5,6](C[5,6]C[5,6,6]O[5]C)(C[5,6]C[5,6,6]O[5]H)(O[5]C[5])(H){1|C<3>,1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]O[5])(H)3	110.5160	0.288	2	110.5160	0.083	2	110.5160	0.083	2	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,6]C[5,6,6]HO)(O[5]C[5,6])(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]O[5]C)(OH)(H)	C(C[5,6]C[5,6]2O[5])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,6]C[5,6,6]HO)(O[5]C[5,6])(CH3){3|H<1>,6|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]O[5]C)(OH)(H){3|H<1>,4|C<4>}	C(C[5,6]C[5,6]2O[5])(H)3	114.1220	0.000	1	114.1220	0.000	1	114.1220	0.000	1	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6,6a]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[6]O[5]C)(OH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6,6a]HH)(O[5]C[5])(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[6]O[5]C)(OH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	117.2570	0.000	1	117.2570	0.000	1	117.2570	0.000	1	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[3,6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[3,6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[3,6]HH)(O[5]C[5])(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[3,6]HH)(O[5]C[5])(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.4050	0.130	2	112.4050	0.017	2	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(O[5]C[5])(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]HH)(O[5]C[5])(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.7095	0.032	2	112.7095	0.001	2	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CO)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]O[6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CO)(O[5]C[5])(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]O[6]CH)(O[5]C[5])(H){1|C<3>,1|O<2>,3|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	111.8520	0.000	1	111.8520	0.000	1	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	113.9150	0.000	1	113.9150	0.000	1	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]CH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]CH)(O[5]C[5])(CH3){1|H<1>,1|O<2>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HO)(O[5]C[5])(H){1|C<2>,1|N<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.5840	0.000	1	114.5840	0.000	1	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HH)(O[5]C[5])(CH3){1|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]CH)(O[5]C[5])(H){2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.9060	0.000	1	112.9060	0.000	1	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]CN)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HH)(O[5]C[5])(CH3){1|C<3>,1|N<2>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]CN)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.0580	0.000	1	114.0580	0.000	1	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]CO)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HH)(O[5]C[5])(CH3){1|C<3>,1|O<2>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]CO)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.1610	0.000	1	114.1610	0.000	1	113.1705	0.860	10	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|C<4>,1|S<1>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]C[5])(H){1|C<3>,1|C<4>,1|S<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	116.4210	0.000	1	116.4210	0.000	1	116.2863	0.028	3	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(O[5]P[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(O[5]P[5])(CH3){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H){1|C<4>,1|S<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	116.1010	0.000	1	116.2190	0.028	2	116.2863	0.028	3	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(O[5]P[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(O[5]P[5])(CH3){1|C<4>,1|S<1>,1|S<2>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H){1|C<3>,1|C<4>,1|S<1>,1|S<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	116.3370	0.000	1	116.2190	0.028	2	116.2863	0.028	3	113.7044	3.991	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[6]N[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5]O[6]H)(C[5,6]C[6]O[5]C)(OH)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[6]N[6]HH)(O[5]C[5])(CHHO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[5,6]C[6]O[5]C)(OH)(H){2|N<3>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	114.3080	0.000	2	114.3080	0.000	2	114.7318	0.372	4	114.7132	0.281	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[6]S[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5]N[6]H)(C[5,6]C[6]O[5]C)(OH)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[6]S[6]HH)(O[5]C[5])(CHHO){2|H<1>,2|N<3>,2|O<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[5,6]C[6]O[5]C)(OH)(H){1|N<3>,1|S<4>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	115.6010	0.000	1	115.6010	0.000	1	114.7318	0.372	4	114.7132	0.281	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[6]S[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[5]S[6]H)(C[5,6]C[6]O[5]C)(OH)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[6]S[6]HH)(O[5]C[5])(CHHO){1|N<3>,1|S<2>,2|H<1>}	C[5,6](C[5,6]C[5]S[6]H)(C[5,6]C[6]O[5]C)(OH)(H){1|N<3>,1|S<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	114.7100	0.000	1	114.7100	0.000	1	114.7318	0.372	4	114.7132	0.281	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6]O[5])(OS)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CH)(O[5]C[5])(CHHO){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OS)(H)2	114.6390	0.000	1	114.6390	0.000	1	114.6390	0.000	1	114.7132	0.281	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:4:2:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO)	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6]ClH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6]ClH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:C-4:C-4:O-2:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CCCO)	C[5,6](C[5,6]C[5,6]O[5]C)(C[5,6]C[5]C[6]H)(O[5]C[5])(H)	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CCCO){1|C<3>,2|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]O[5]C)(C[5,6]C[5]C[6]H)(O[5]C[5])(H){1|O<1>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	110.4590	0.000	1	110.4590	0.000	1	110.4590	0.000	1	112.1520	5.732	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C-4:C-4:O-2:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CCCO)	C[5,6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CCCO){1|C<3>,2|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	112.1520	5.732	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:2:2:	4:1:1:1:	C[3,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3]C[5]O[3])(C[5,6]C[6]O[5]2)(O[5,6]C[5,6])(CH3)	C[5,6](C[5,6]C[3,5]O[5,6]C)(C[6]C[6]HH)(O[5]C[5])2	C(C[5,6]C[3,5]C[5,6]O[5,6])(H)3	C[5,6](C[3,5]C[3]C[5]O[3])(C[5,6]C[6]O[5]2)(O[5,6]C[5,6])(CH3){4|C<4>,6|H<1>}	C[5,6](C[5,6]C[3,5]O[5,6]C)(C[6]C[6]HH)(O[5]C[5])2{1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]O[5,6])(H)3	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:N[5]-2:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]C[5])(CH3)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(N[5]C[5]S)(H)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]C[5])(CH3){1|C<4>,1|N<3>,1|S<4>,4|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|N<3>,4|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	112.1940	0.000	1	112.1940	0.000	1	112.1940	0.000	1	113.0697	2.196	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(O[5]N[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]N[5]CH)(C[6]O[6]O)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(O[5]N[5])(CH3){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]N[5]CH)(C[6]O[6]O)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	114.2955	0.578	2	114.2955	0.334	2	114.2955	0.334	2	113.0697	2.196	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(N[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(N[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	113.0697	2.196	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	114.9385	0.100	2	114.8550	0.026	3	114.8550	0.026	3	114.8550	0.026	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH){2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H){1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	114.6880	0.000	1	114.8550	0.026	3	114.8550	0.026	3	114.8550	0.026	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:4:2:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]HH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]HH)(C[5]C[5]O)(H){1|C<3>,1|N<3>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	112.6270	0.000	1	112.9980	0.117	3	112.9980	0.117	3	112.9980	0.117	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:1:	4:4:2:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]HH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO){2|C<4>,2|O<1>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]HH)(C[5]C[5]O)(H){1|C<3>,1|N<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	113.1835	0.168	2	112.9980	0.117	3	112.9980	0.117	3	112.9980	0.117	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:2:	4:1:1:1:	C[6,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]O)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]HO)(C[6]C[6]O)(OH)	C(C[5,6]C[5,6]C[6,6]O[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]O)(O[5]C[5])(CH3){1|O<1>,3|C<4>,3|O<2>,4|H<1>}	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]HO)(C[6]C[6]O)(OH){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]O[5])(H)3	114.0590	0.000	1	114.0590	0.000	1	114.0590	0.000	1	114.0590	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]BrH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]O[6]O)(COO)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]BrH)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]O[6]O)(COO){1|Br<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.6650	0.000	1	112.6650	0.000	1	112.6650	0.000	1	112.6650	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(O[5]C[5])(CH3){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3){1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.8190	0.000	1	112.8190	0.000	1	112.8190	0.000	1	112.8190	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(O[6]C[6,6a])(CH3)	C[5,6](C[5,6]C[3,5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[3,5]HH)(H)	C(C[5,6]C[3,5]C[5,6]O[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(O[6]C[6,6a])(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[5,6]C[3,5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[3,5]HH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[3,5]C[5,6]O[6])(H)3	114.9945	0.045	2	114.9945	0.002	2	114.9945	0.002	2	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,6]C[5,6,6]HO)(O[5]C[5,6])(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5,6]O[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2O[5])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,6]C[5,6,6]HO)(O[5]C[5,6])(CH3){3|H<1>,6|C<4>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5,6]O[5]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,6]2O[5])(H)3	114.3430	0.000	1	114.3430	0.000	1	114.3430	0.000	1	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(O[6]C[6,6])(CH3)	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(O[6]C[6,6])(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6]HH)(C[5]C[5]CH)(H){2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(O[5]B[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]B[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(O[5]B[5])(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]B[5]HH)(C[6]C[6]CC)(H){1|Cl<1>,1|C<4>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	117.6200	0.000	1	117.6200	0.000	1	115.2410	11.319	2	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(O[5]C[5])(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|Pt<4>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	112.8620	0.000	1	112.8620	0.000	1	115.2410	11.319	2	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:I-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(O[5]C[5])(CHHI)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)2(I)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(O[5]C[5])(CHHI){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)2(I)	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]B[5])(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]B[5]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]B[5])(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]B[5]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	116.6540	1.146	2	116.6540	1.312	2	117.6512	5.025	10	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5,5])(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5,5])(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5,5]HH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	118.3310	0.000	1	118.3310	0.000	1	117.6512	5.025	10	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5]HH)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	117.0160	3.406	4	117.4176	9.509	5	117.6512	5.025	10	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	119.0240	0.000	1	117.4176	9.509	5	117.6512	5.025	10	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(O[5]C[5])(CH3){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]O[5]C)(C[5]C[5]HO)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	118.8925	0.275	2	118.8925	0.076	2	117.6512	5.025	10	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]O[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]H)(O[5]C[5])(CH3){1|C<3>,2|H<1>,2|O<1>,5|C<4>}	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[6,6]O[5])(H)3	113.8117	1.290	3	113.8117	1.664	3	113.8117	1.664	3	116.1609	5.690	20	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6a]C[6]H)(O[5]C[5])(CCHH)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]C)(CH3)(H)	C(C[5,6]C[5,6]C[6]O[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6a]C[6]H)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]C)(CH3)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[6]O[5])(CH3)(H)2	116.3350	0.000	1	116.3350	0.000	1	116.3350	0.000	1	116.3350	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CO)(C[6]C[6]HH)(O[5]C[5])(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH)	C(C[5,6]C[5,6]C[6]O[5])(H)3	C[5,6](C[5,6]C[5,6]CO)(C[6]C[6]HH)(O[5]C[5])(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(H)3	113.3500	0.000	1	113.3500	0.000	1	113.3500	0.000	1	113.3500	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:2:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]O[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(OC)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]O[6]HH)(O[5]C[5])(CHHO){1|C<4>,1|N<3>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(OC){1|N<3>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	117.5960	0.424	2	117.5960	0.180	2	115.5542	5.628	4	115.5542	5.628	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:2:	4:2:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]O[6]HH)(O[5]C[5])(CHHO)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]O[6]HH)(O[5]C[5])(CHHO){1|C<4>,1|N<3>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|N<3>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(OH)(H)2	113.5125	0.170	2	113.5125	0.029	2	115.5542	5.628	4	115.5542	5.628	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:2:	4:3:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(O[5]C[5])(CCHH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(O[5]C[5])(CCHH){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	112.5385	0.295	2	112.5385	0.087	2	112.5385	0.087	2	112.5385	0.087	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,6]C[5]2C[6])(O[5]C[5,5])(CH3)	C[5,6](C[5,6]C[5,5,6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(C[5]C[5]H)	C(C[5,6]C[5,5,6]C[5,6]O[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,6]C[5]2C[6])(O[5]C[5,5])(CH3){2|C<3>,5|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5,6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(C[5]C[5]H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]O[5])(H)3	114.3800	0.000	1	114.3800	0.000	1	114.3800	0.000	1	115.9475	4.914	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]N)(O[6]C[6])(CH3)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH)	C(C[5,6]C[5,5]C[5,6]O[6])(H)3	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]N)(O[6]C[6])(CH3){1|O<1>,2|O<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH){1|O<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,5]C[5,6]O[6])(H)3	117.5150	0.000	1	117.5150	0.000	1	117.5150	0.000	1	115.9475	4.914	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]BrH)(C[6]C[6]CH)(CH3)	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH){1|Br<1>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]BrH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	114.7180	0.000	1	114.7180	0.000	1	114.2445	0.448	2	114.2445	0.448	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:2:4:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	113.7710	0.000	1	113.7710	0.000	1	114.2445	0.448	2	114.2445	0.448	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:3:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3){1|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4535	0.752	2	112.4535	0.565	2	112.4535	0.565	2	112.4535	0.565	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:1:1:	4:1:1:1:	C[6]-4:C[5,6]-4:C[5]-3:C-4:	P[5,6]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]P[5,6]HH)(C[5]C[5]C)(CH3)	C[5,6](P[5,6]P[5,6]C[5])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]P[5,6]HH)(C[5]C[5]C)(CH3){1|P<3>,4|C<3>}	C[5,6](P[5,6]P[5,6]C[5])(C[5,6]C[5]C[6]C)(H)2{1|C<4>,1|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,6]-4:O[5,6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]N)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]N)(CH3){1|N<3>,2|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	110.2460	0.034	2	110.2460	0.001	2	110.2460	0.001	2	110.2460	0.001	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]O)(CCHH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5,5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]O)(CCHH){1|C<4>,1|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5,5]H)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	110.9035	1.076	2	110.9035	1.157	2	110.9035	1.157	2	110.9035	1.157	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]O)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[6a]N[5])(NN)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]O)(CH3){1|S<4>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[6a]N[5])(NN){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	111.9340	0.162	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:3:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)(CH3){1|O<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(OH){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	111.9340	0.162	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]N)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(C[6]N[5,6]CC)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]N)(CH3){1|N<3>,2|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(C[6]N[5,6]CC)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	113.3750	0.361	2	113.3750	0.130	2	113.3750	0.130	2	113.0350	0.338	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2780	0.000	1	112.2780	0.000	1	112.2780	0.000	1	113.0350	0.338	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<3>,6|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6190	0.000	1	112.6190	0.000	1	112.6190	0.000	1	113.0350	0.338	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:N[5]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]O[6]HH)(N[5]C[5]H)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]O[6]HH)(N[5]C[5]H)(CH3){2|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	113.5280	0.000	1	113.5280	0.000	1	113.5280	0.000	1	113.0350	0.338	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]O)(CHHO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]O)(CHHO){2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]C)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	112.2155	0.540	2	112.2155	0.291	2	112.2155	0.291	2	112.2155	0.291	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6]O)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	113.7697	0.630	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]O)(C[5]C[5]HH)(C[6]N[6]O)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[6a]C[5]H)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]O)(C[5]C[5]HH)(C[6]N[6]O)(CH3){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[6a]C[5]H)(OC){1|C<2>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2950	0.000	1	113.2950	0.000	1	113.2950	0.000	1	113.7697	0.630	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){3|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|O<1>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	113.7697	0.630	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5190	0.000	1	111.5190	0.000	1	111.5190	0.000	1	112.4480	0.901	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]O[6]O)(CH3){2|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4160	0.000	1	113.4160	0.000	1	113.4160	0.000	1	112.4480	0.901	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4090	0.000	1	112.4090	0.000	1	112.4090	0.000	1	112.4480	0.901	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:2:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5,6]-3:C-4:	C[5,6]-4:O[5,6]-2:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(O[5,6]C[5,6])(C[5]C[5]H)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3){2|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]C[5]C)(O[5,6]C[5,6])(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.7145	0.593	2	110.5477	0.259	3	110.5477	0.259	3	110.5477	0.259	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:2:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5,6]-3:C-4:	C[5,6]-4:O[5,6]-2:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(O[5,6]C[5,6])(C[5]C[5]H)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(O[5,6]C[5,6])(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.2140	0.000	1	110.5477	0.259	3	110.5477	0.259	3	110.5477	0.259	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:2:3:2:	4:4:1:1:	C[6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:O[6]-2:C[5]-3:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]O)(C[5]N[5]O)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(O[6]C[6,6a])(C[5]N[5]O)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]O)(C[5]N[5]O)(CCHH){1|O<1>,5|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(O[6]C[6,6a])(C[5]N[5]O)(OH){1|H<1>,1|O<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	110.8880	0.000	1	110.8880	0.000	1	110.8880	0.000	1	110.8880	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:3:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-3:O[5]-2:N-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]N)(C[5]C[6a]C[5]C)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]C)(O[5]C[5])(NC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]N)(C[5]C[6a]C[5]C)(C[6]C[6]H)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]C)(O[5]C[5])(NC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6840	0.000	1	109.6840	0.000	1	109.6840	0.000	1	109.6840	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]H)(O[5]C[5])(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1200	0.000	1	114.1200	0.000	1	114.1200	0.000	1	114.1200	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(C[5]C[5]O)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|O<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]O)(C[5]C[5]O)(OH){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6260	0.000	1	110.6260	0.000	1	110.6260	0.000	1	110.6260	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(N[6]C[6,6a]H)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5,6]C[5]N[6]C)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(N[6]C[6,6a]H)(CH3){1|C<4>,1|O<1>,4|C<3>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5,6]C[5]N[6]C)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.5910	0.000	1	114.5910	0.000	1	114.5910	0.000	1	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2{1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2853	0.243	3	113.2853	0.059	3	113.9485	1.238	6	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(CH3)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2{1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1640	0.000	1	113.1640	0.000	1	113.9485	1.238	6	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2{1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.9540	0.000	1	115.3355	0.291	2	113.9485	1.238	6	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]C)(H)2{1|C<4>,1|O<1>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.7170	0.000	1	115.3355	0.291	2	113.9485	1.238	6	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]N)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]N)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{1|N<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.2949	0.195	8	115.2949	0.038	8	115.5559	0.335	15	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|Br<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{1|Br<1>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.3020	0.000	1	115.8543	0.543	7	115.5559	0.335	15	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.7605	0.882	4	115.8543	0.543	7	115.5559	0.335	15	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CH3){3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.3180	0.392	2	115.8543	0.543	7	115.5559	0.335	15	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HO)(C[5]C[5]C)(CH3){2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]C)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9320	0.000	1	113.9320	0.000	1	113.9320	0.000	1	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:N[5]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]CO)(N[5]C[5]H)(CH3)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]C)(H)2	C(C[5,6]C[5,6]C[6]N[5])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]CO)(N[5]C[5]H)(CH3){1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]C)(H)2{1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)3	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	115.0208	1.020	24	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(CCHH)	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(CCHH){2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(H)2{1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	118.3355	0.271	2	118.3355	0.073	2	118.3355	0.073	2	118.3355	0.073	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]C)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]C)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]O)(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	108.6910	2.476	2	108.6910	6.132	2	108.6910	6.132	2	111.3053	23.570	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CCHH)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{1|C<4>,1|O<1>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	116.5340	0.000	1	116.5340	0.000	1	116.5340	0.000	1	111.3053	23.570	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(O[6]C[6])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3){1|C<3>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(O[6]C[6])(H){1|C<3>,2|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.8700	0.000	1	107.8700	0.000	1	107.8700	0.000	1	112.6737	17.366	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(OH)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.3190	0.000	1	115.3190	0.000	1	115.0755	0.119	2	112.6737	17.366	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6]HH)(C[5]O[5]O)(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(OH)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.8320	0.000	1	114.8320	0.000	1	115.0755	0.119	2	112.6737	17.366	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|O<1>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(H){2|H<1>,2|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	111.2550	2.465	2	111.2550	6.076	2	111.2550	6.076	2	111.2550	6.076	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]C)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]C)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	109.7040	0.000	1	109.7040	0.000	1	109.7040	0.000	1	113.9790	13.865	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]CH)(C[5]C[5]H)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]CH)(C[5]C[5]H)(CCHH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	116.1165	0.562	2	116.1165	0.316	2	116.1165	0.316	2	113.9790	13.865	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[5,5,6,6]HH)(O[5]C[5])2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[5,5,6,6]HH)(O[5]C[5])2{1|O<1>,5|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.6840	0.000	1	110.6840	0.000	1	111.0790	0.312	2	112.4643	5.913	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(O[5]C[5])2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(O[5]C[5])2{1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	111.4740	0.000	1	111.4740	0.000	1	111.0790	0.312	2	112.4643	5.913	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(OH){1|C<4>,1|O<1>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.2350	0.000	1	115.2350	0.000	1	115.2350	0.000	1	112.4643	5.913	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:2:	4:3:3:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,6](C[5,6]C[6]O[5]O)(C[6]S[6]HH)(C[5]N[5]C)(CC[6a]CH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]N[5])(OH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]S[6]HH)(C[5]N[5]C)(CC[6a]CH){1|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]N[5])(OH){1|C<4>,1|S<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	118.0370	0.000	1	118.0370	0.000	1	118.0370	0.000	1	118.0370	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(O[5]C[5])(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6]CH)(C[5]C[5]O)(CH3){1|C<3>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(O[5]C[5])(CH3){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.4350	0.000	1	115.4350	0.000	1	115.4350	0.000	1	115.4350	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(CH3)	C[5,6](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5,6]HH)(C[6]C[6,6a]O)(H)	C(C[5,6]C[3,5,6]C[5,6]C[6])(H)3	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(CH3){2|H<1>,2|O<1>,4|C<3>}	C[5,6](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5,6]HH)(C[6]C[6,6a]O)(H){1|O<1>,1|O<2>,4|C<3>}	C(C[5,6]C[3,5,6]C[5,6]C[6])(H)3	111.1750	0.000	1	111.1750	0.000	1	111.1750	0.000	1	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]2H)(C[5,6]C[5,6]CH)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]2H)(C[5,6]C[5,6]CH)(C[6]C[6]H)(CH3){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	115.2805	0.128	2	115.2805	0.016	2	114.3290	0.937	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3){1|Br<1>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H){1|Br<1>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.0530	0.000	1	113.6947	0.357	3	114.3290	0.937	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[5,6]CH)(C[6]C[6]O)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.0155	0.310	2	113.6947	0.357	3	114.3290	0.937	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6,6]-3:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6]H)(C[6,6]C[6,6]O[6])(CH3)	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6,6]C)(C[6]C[6]C)(H)	C(C[5,6]C[5,6,6]C[5,6]C[6,6])(H)3	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6]H)(C[6,6]C[6,6]O[6])(CH3){1|O<2>,3|C<3>,5|C<4>}	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6,6]C)(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,4|O<2>}	C(C[5,6]C[5,6,6]C[5,6]C[6,6])(H)3	109.4020	0.000	1	109.4020	0.000	1	109.4020	0.000	1	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,6]-4:C[6,6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6,6]H)(C[6]C[6]O)(CH3)	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6]C)(C[6,6]C[6,6]C[6])(H)	C(C[5,6]C[5,6,6]C[5,6]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]O[5,6]O)(C[5,6]C[5,6,6]C[6,6]H)(C[6]C[6]O)(CH3){1|O<2>,3|C<3>,4|C<4>}	C[5,6](C[5,6,6]C[5,6,6]O[5,6]C)(C[5,6]C[5,6,6]C[6]C)(C[6,6]C[6,6]C[6])(H){1|C<3>,2|O<1>,3|C<4>,4|O<2>}	C(C[5,6]C[5,6,6]C[5,6]C[6])(H)3	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CH)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CH)(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2860	0.000	1	113.2860	0.000	1	113.4447	0.096	3	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]O)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5240	0.393	2	113.5240	0.155	2	113.4447	0.096	3	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CH)(C[5]C[5]O)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1380	0.000	1	110.1380	0.000	1	109.5863	0.230	4	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CH)(C[5]C[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3630	0.523	2	109.3630	0.274	2	109.5863	0.230	4	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]O)(CH3){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]O[5]O)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4810	0.000	1	109.4810	0.000	1	109.5863	0.230	4	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6460	0.000	1	111.6460	0.000	1	107.9802	4.448	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	106.6255	0.428	2	107.0637	0.331	4	107.9802	4.448	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.5020	0.204	2	107.0637	0.331	4	107.9802	4.448	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:S[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HO)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(S[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HO)(C[6]C[6]H)(CH3){1|C<4>,1|O<1>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(S[5]C[5]O)(H){1|C<3>,1|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0710	0.420	3	111.0710	0.176	3	111.0710	0.176	3	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[3x5]O)(CH3)	C[5,6](C[5,5]C[3x5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[3x5]O)(CH3){2|C<3>,4|H<1>,5|C<4>}	C[5,6](C[5,5]C[3x5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]C)(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.3560	0.000	1	113.3560	0.000	1	112.8546	0.459	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[3x5]O)(CH3)	C[5,6](C[5,5]C[3x5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[3x5]O)(CH3){2|C<3>,4|C<4>,5|H<1>}	C[5,6](C[5,5]C[3x5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.8380	0.000	1	112.4097	0.148	3	112.8546	0.459	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[3x5]O)(CH3)	C[5,6](C[5,5]C[3x5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[3x5]O)(CH3){2|C<3>,4|C<4>,5|H<1>}	C[5,6](C[5,5]C[3x5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.1955	0.141	2	112.4097	0.148	3	112.8546	0.459	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]O)(CH3)	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]O)(CH3){2|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.6880	0.000	1	113.6880	0.000	1	112.8546	0.459	5	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5,6]O)(CH3)	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5,6]O)(CH3){3|C<3>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]C)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.7570	0.000	1	110.7570	0.000	1	111.2930	0.575	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5,6]O)(CH3)	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5,6]O)(CH3){2|C<3>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]H)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.8290	0.000	1	111.8290	0.000	1	111.2930	0.575	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4350	0.216	2	112.4350	0.047	2	114.2150	4.507	4	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(C[5]O[5]O)(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.9950	0.895	2	115.9950	0.801	2	114.2150	4.507	4	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]H)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]H)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3540	0.000	1	113.3540	0.000	1	113.3540	0.000	1	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[6a]N[5]H)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[6a]N[5]H)(C[6]C[6]H)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5360	0.000	1	113.5360	0.000	1	113.5360	0.000	1	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]H)(H){1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2700	0.000	1	113.2700	0.000	1	113.1810	0.016	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(C[5]O[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(C[5]O[5]O)(CH3){1|O<1>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]O[5]O)(H){1|Si<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0920	0.000	1	113.0920	0.000	1	113.1810	0.016	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1950	0.000	1	112.0745	7.065	2	112.0745	7.065	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9540	0.000	1	112.0745	7.065	2	112.0745	7.065	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]C)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]O[5]CH)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]C)(CH3){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]O[5]CH)(C[6]C[6]H)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.7090	0.424	2	111.7090	0.180	2	111.7090	0.180	2	111.8592	5.614	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:1:	4:3:2:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCHO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	109.2680	0.000	1	109.2680	0.000	1	109.2680	0.000	1	109.2680	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:2:	4:2:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:O-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CHHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(OC)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CHHO){1|C<3>,1|O<1>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(OC){1|C<3>,1|O<1>,1|S<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	115.3130	0.000	1	115.3130	0.000	1	115.3130	0.000	1	115.3130	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO){1|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	114.8990	0.000	1	116.4480	4.799	2	116.4480	4.799	2	116.4480	4.799	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:3:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO){1|C<3>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	117.9970	0.000	1	116.4480	4.799	2	116.4480	4.799	2	116.4480	4.799	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]N)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]N)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|N<2>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.6920	0.000	1	111.6920	0.000	1	111.9053	0.075	3	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.2140	0.000	1	112.0120	0.082	2	111.9053	0.075	3	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]O)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.8100	0.000	1	112.0120	0.082	2	111.9053	0.075	3	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|O<1>,2|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	114.1180	0.000	1	114.1180	0.000	1	114.1180	0.000	1	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]O)(CH3){4|C<4>,7|H<1>}	C[5,6](C[6,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|O<2>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0360	0.000	1	111.0360	0.000	1	112.6530	5.229	2	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.2700	0.000	1	114.2700	0.000	1	112.6530	5.229	2	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|O<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4170	0.000	1	112.4653	0.145	6	112.4653	0.145	6	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5815	0.622	2	112.4653	0.145	6	112.4653	0.145	6	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4040	0.385	3	112.4653	0.145	6	112.4653	0.145	6	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7010	0.000	1	112.7010	0.000	1	111.7305	1.884	2	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5,6]2C)(C[5]O[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5,6]2C)(C[5]O[5]HO)(H){1|O<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7600	0.000	1	110.7600	0.000	1	111.7305	1.884	2	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0370	0.000	1	113.5453	0.214	3	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)(CH3){1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.7995	0.199	2	113.5453	0.214	3	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.5580	0.000	1	116.1070	0.407	2	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<2>,1|C<4>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.6560	0.000	1	116.1070	0.407	2	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H){1|C<4>,1|O<1>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6390	0.000	1	113.6390	0.000	1	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(CH3){2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5970	0.000	1	110.5970	0.000	1	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]HH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]HH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3340	1.648	4	113.3340	2.717	4	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]HH)(C[5]C[5]C)(CH3){1|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2450	0.000	1	112.2450	0.000	1	113.5556	2.971	12	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.6230	0.000	1	114.1965	0.364	2	113.7310	0.832	3	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.7700	0.000	1	114.1965	0.364	2	113.7310	0.832	3	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8000	0.000	1	112.8000	0.000	1	113.7310	0.832	3	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[3,6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[3,6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2770	0.000	1	114.2480	0.481	4	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[3,6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[3,6]HH)(C[5]C[5]O)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.8550	0.000	1	114.2480	0.481	4	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[3,6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[3,6]HH)(C[5]C[5]O)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.4300	0.256	2	114.2480	0.481	4	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Br)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Br)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Br<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.8890	0.000	1	113.8890	0.000	1	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2100	0.362	2	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4440	0.624	2	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Br<1>,1|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3550	0.000	1	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9520	0.000	1	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4780	0.000	1	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1566	0.516	5	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0564	1.501	5	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1555	0.118	2	112.8668	0.937	19	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Cl)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Cl)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Cl<1>,1|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0310	0.305	6	114.0506	0.080	7	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Cl)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]Cl)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Cl<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1680	0.000	1	114.0506	0.080	7	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]I)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]I)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|I<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0005	0.706	2	114.0005	0.499	2	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]N)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]N)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|N<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2293	0.188	3	113.3812	0.116	4	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]N)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]N)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|N<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.8370	0.000	1	113.3812	0.116	4	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.7010	0.000	1	108.7010	0.000	1	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|F<1>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3080	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5390	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6610	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3080	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5383	0.045	3	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1915	0.206	2	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5397	0.147	4	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5408	0.545	8	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.7300	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Cl<1>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5530	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|F<1>,1|O<1>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.2840	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1470	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3403	0.121	3	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5565	0.492	32	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9800	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0140	0.000	1	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2852	0.843	57	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4995	0.450	2	113.4222	0.494	121	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.8810	0.000	1	113.6745	0.085	2	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4680	0.000	1	113.6745	0.085	2	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]2)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O)(CH3){3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]2)(C[5,6]C[5]C[6]C)(C[5]O[5]HH)(H){1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.5550	0.000	1	115.5550	0.000	1	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9650	0.000	1	113.2667	0.367	3	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]C)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9175	0.056	2	113.2667	0.367	3	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.2060	0.000	1	114.0740	0.035	2	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HO)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9420	0.000	1	114.0740	0.035	2	113.4064	0.722	167	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6]CC)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5]C[3]C[5]H)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6]CC)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5]C[3]C[5]H)(C[6]C[6]HH)(H){1|O<1>,5|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	109.8580	0.000	1	109.8580	0.000	1	109.8580	0.000	1	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]Br)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]Br)(CH3){3|C<4>,8|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|Br<1>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.0690	0.000	1	112.0690	0.000	1	111.7026	0.273	7	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3){2|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.9135	0.562	2	111.6415	0.296	6	111.7026	0.273	7	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]O)(CH3){3|C<4>,9|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.5055	0.561	4	111.6415	0.296	6	111.7026	0.273	7	113.2795	1.051	205	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[6]-4:N[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)(CCHH)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CN)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)(CCHH){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(H){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(CN)(H)2	114.2750	0.000	1	114.2750	0.000	1	114.2750	0.000	1	114.2750	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|H<1>,1|O<2>,2|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	111.4060	0.003	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){2|C<4>,2|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	111.4440	0.000	1	111.4440	0.000	1	111.4440	0.000	1	111.4060	0.003	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:3:2:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCHO)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCHO){1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	109.5750	0.000	1	109.5750	0.000	1	109.5750	0.000	1	109.5750	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|H<1>,1|O<2>,2|O<1>,3|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	115.7230	0.000	1	115.4260	0.176	2	115.4260	0.176	2	114.0978	4.155	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>,2|O<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	115.1290	0.000	1	115.4260	0.176	2	115.4260	0.176	2	114.0978	4.155	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){2|H<1>,2|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	112.7695	2.287	2	112.7695	5.233	2	112.7695	5.233	2	114.0978	4.155	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(C[6]C[6]O)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(C[6]C[6]O)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH){2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5550	0.000	1	112.5550	0.000	1	112.5550	0.000	1	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(OH){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2335	0.200	2	112.2335	0.040	2	112.2335	0.040	2	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3445	0.189	2	112.3445	0.036	2	112.3445	0.036	2	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH){1|Cl<1>,1|C<4>,1|O<1>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.2600	0.000	1	111.2130	0.421	3	110.6608	0.382	11	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8370	0.000	1	111.2130	0.421	3	110.6608	0.382	11	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH){1|Si<4>,1|C<4>,1|O<1>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5420	0.000	1	111.2130	0.421	3	110.6608	0.382	11	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HN)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HN)(OH){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4360	0.130	2	110.4360	0.017	2	110.6608	0.382	11	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6a]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6a]C[6]H)(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6610	0.000	1	110.6610	0.000	1	110.6608	0.382	11	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6a]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HN)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6a]C[6]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|N<3>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HN)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4194	0.643	5	110.4194	0.413	5	110.6608	0.382	11	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6,6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[3x6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6,6]HH)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[6,6]C[3x6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,2|C<4>,2|O<1>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0135	0.005	4	111.0135	0.000	4	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0170	0.000	1	112.4422	5.616	5	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,2|C<4>,2|O<1>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.7200	0.000	1	112.4422	5.616	5	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.1140	0.081	2	112.4422	5.616	5	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.2460	0.000	1	112.4422	5.616	5	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]N)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|N<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]N)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.7257	0.807	3	116.7257	0.651	3	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HO)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[6]HO)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1650	0.000	1	114.1650	0.000	1	113.1236	6.992	13	112.0547	4.447	29	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH){1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC){1|O<1>,1|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	114.7840	4.164	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CC)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	113.3410	0.000	1	113.3410	0.000	1	113.3410	0.000	1	114.7840	4.164	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:2:	4:4:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CC[5]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]N[5]H)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CC[5]HH){1|C<3>,8|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|C<4>,2|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]N[5]H)(H)2	112.2620	0.000	1	112.2620	0.000	1	112.2620	0.000	1	112.2620	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-4:B[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]B[5]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(B[5]O[5]2)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]B[5]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,2|O<2>,8|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(B[5]O[5]2){2|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.6930	0.000	1	115.6930	0.000	1	115.6930	0.000	1	115.6930	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<2>,2|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.9160	0.098	3	115.9160	0.010	3	115.9160	0.010	3	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|B<3>,1|N<3>,3|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.1100	0.156	2	114.3210	0.964	13	114.7940	2.384	15	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|B<4>,1|N<3>,3|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	113.7535	0.220	2	114.3210	0.964	13	114.7940	2.384	15	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.5152	1.481	5	114.3210	0.964	13	114.7940	2.384	15	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|Ni<4>,1|N<3>,3|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	113.5970	0.000	1	114.3210	0.964	13	114.7940	2.384	15	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|Pd<4>,1|N<3>,3|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.7577	0.594	3	114.3210	0.964	13	114.7940	2.384	15	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]H)(CH3)	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]H)(CH3){1|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,1|P<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	117.8685	0.009	2	117.8685	0.000	2	114.7940	2.384	15	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]O)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]O)(CH3){2|C<3>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.4745	0.316	2	115.4745	0.100	2	115.4745	0.100	2	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3630	0.000	1	112.3630	0.000	1	113.5406	0.449	7	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0810	0.000	1	113.6380	0.236	4	113.5406	0.449	7	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){2|C<4>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4903	0.472	3	113.6380	0.236	4	113.5406	0.449	7	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9345	0.501	2	113.9345	0.251	2	113.5406	0.449	7	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]N)(CH3)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]N)(CH3){1|O<2>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|N<2>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.9980	0.000	1	111.9980	0.000	1	111.9980	0.000	1	114.5496	2.150	28	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[6,6a]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:F-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CFHH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(F)(H)2	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CFHH)(H){3|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2H)(F)(H)2	116.9070	0.000	1	116.9070	0.000	1	116.9070	0.000	1	116.9070	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CCHH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]2H)(CH3)(H)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CCHH)(H){1|Cl<1>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(C[5]C[5]O)(H){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]2H)(CH3)(H)2	113.6740	0.000	1	113.6740	0.000	1	113.6740	0.000	1	113.6740	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|H<1>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6]2H)(H)3	114.9440	0.000	1	114.9440	0.000	1	114.9440	0.000	1	114.9440	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:2:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]C)(CH3)(H)	C[5,6](C[5,6]C[5,6]CH)(O[5]C[5])(O[6]C[6])(CH3)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]C)(CH3)(H){1|C<4>,1|N<2>,2|C<2>}	C[5,6](C[5,6]C[5,6]CH)(O[5]C[5])(O[6]C[6])(CH3){1|C<2>,1|H<1>,1|N<2>,2|C<4>}	C(C[5,6]C[5,6]2H)(H)3	114.3980	0.000	1	114.3980	0.000	1	114.3980	0.000	1	114.3980	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:3:2:1:	4:4:3:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-3:O[5]-2:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]O)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]O)(O[5]C[5])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	118.0690	0.000	1	118.0690	0.000	1	118.0690	0.000	1	118.0690	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:3:2:1:	4:4:4:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-3:O[5]-2:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]O)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]O)(O[5]C[5])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]2H)(CH3)2(H)	117.4240	0.000	1	117.4240	0.000	1	117.4240	0.000	1	117.4240	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:I-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HI)(CF3)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)(I)	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HI)(CF3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)(I){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	113.0710	0.000	1	113.0710	0.000	1	113.0710	0.000	1	113.0710	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:Br-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(Br)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrC)(H)2	C(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(Br){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrC)(H)2{1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]Br)(OH)(H)2	111.0657	0.072	3	111.0657	0.005	3	111.0657	0.005	3	112.2680	3.099	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	114.9500	0.000	1	114.9500	0.000	1	114.0715	1.544	2	112.2680	3.099	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	113.1930	0.000	1	113.1930	0.000	1	114.0715	1.544	2	112.2680	3.099	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	114.3460	0.000	1	114.3460	0.000	1	114.3460	0.000	1	112.2298	2.607	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]HH)(H)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]HH)(H){1|H<1>,1|S<4>,2|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]CH)(H)2{1|H<1>,1|S<4>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)2	110.6970	0.000	1	110.6970	0.000	1	110.6970	0.000	1	112.2298	2.607	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	112.0840	1.428	4	112.0840	2.040	4	112.0840	2.040	4	112.2298	2.607	6	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(OC)(H)	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:3:4:2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:C-4:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H){1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	111.7685	0.223	2	111.7685	0.050	2	111.7685	0.050	2	111.7685	0.050	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	115.9360	0.000	1	115.9360	0.000	1	112.1493	4.605	7	112.3404	4.239	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	110.3650	0.301	3	110.3650	0.091	3	112.1493	4.605	7	112.3404	4.239	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(H)2	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(H)2	114.0060	0.000	1	114.0060	0.000	1	112.1493	4.605	7	112.3404	4.239	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|H<1>,2|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)2{1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	112.0040	0.262	2	112.0040	0.068	2	112.1493	4.605	7	112.3404	4.239	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	N[5,5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6]N[5,5,6,6]HH)(CCHH)(H)	C[5,6](N[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6]N[5,5,6,6]HH)(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](N[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(H)2	113.6780	0.000	1	113.6780	0.000	1	113.6780	0.000	1	112.3404	4.239	8	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCH)(H)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCH)(H){1|C<4>,1|P<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(H)	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H){1|C<4>,1|P<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	113.5885	0.459	2	113.5885	0.211	2	113.5885	0.211	2	113.5885	0.211	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:4:3:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:C-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	115.5770	0.000	1	115.5770	0.000	1	115.5770	0.000	1	115.5770	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	119.9365	0.459	2	119.9365	0.211	2	119.9365	0.211	2	119.9365	0.211	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HO)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OC)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HO)(CH3)(H){2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OC)(H){2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	115.5370	0.000	1	115.5370	0.000	1	115.5370	0.000	1	115.5370	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CHHO)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(OC)(H)2	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CHHO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(H){1|C<4>,5|H<1>}	C(C[5,6]C[5,6]2H)(OC)(H)2	112.5090	0.000	1	112.5090	0.000	1	112.5090	0.000	1	112.5090	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCHO)(H){2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	116.3005	3.197	2	116.3005	10.220	2	116.3005	10.220	2	115.4030	7.526	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C[5a]-3:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[5a]HO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[5a]HO)(H){2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CH)(OH)(H){3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	113.6080	0.000	1	113.6080	0.000	1	113.6080	0.000	1	115.4030	7.526	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CCHH)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(CHHO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(O[5]C[5])(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]2H)(CHHO)(H)2	112.5880	0.000	1	112.5880	0.000	1	112.5880	0.000	1	113.3813	0.988	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:S-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(CHHS)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(CHHS)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	113.7780	1.015	2	113.7780	1.031	2	113.7780	1.031	2	113.3813	0.988	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]HO)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]HO)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]C[5,6]2H)(CH3)2(H)	118.4610	0.000	1	118.4610	0.000	1	118.4610	0.000	1	118.4610	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:C-4:C-4:N-2:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H)	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[5,6]C[5,6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[5,6]C[5,6]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	118.1830	0.000	1	118.1830	0.000	1	118.1830	0.000	1	118.1830	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:4:4:4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(OH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(OH)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	115.8133	0.193	3	115.8133	0.037	3	115.8133	0.037	3	116.9282	4.997	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:1:	4:4:4:4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CC3)(H)	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[5,6]C[5,6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2H)(CH3)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CC3)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[5,6]C[5,6]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]C[5,6]2H)(CH3)3	120.2730	0.000	1	120.2730	0.000	1	120.2730	0.000	1	116.9282	4.997	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,5,6]HH)(O[5]C[5])(OH)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,5,6]HH)(O[5]C[5])(OH){2|H<1>,4|C<4>}	C(C[5,6]C[5,6]2H)(H)3	114.5150	1.206	2	114.5150	1.455	2	114.2453	0.946	3	114.2453	0.946	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]HH)(O[5]C[5])(OC)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[5,6]HH)(O[5]C[5])(OC){1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]2H)(H)3	113.7060	0.000	1	113.7060	0.000	1	114.2453	0.946	3	114.2453	0.946	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]C)(CH3)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6a]C[6]H)(O[5]C[5])(CCHH)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]C)(CH3)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6a]C[6]H)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]2H)(H)3	115.2790	0.000	1	115.2790	0.000	1	115.2790	0.000	1	115.2790	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	112.7700	0.000	1	112.7700	0.000	1	113.1972	0.291	4	112.8872	0.699	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[5,6]O)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	113.4050	0.776	2	113.4050	0.603	2	113.1972	0.291	4	112.8872	0.699	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN[5]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN[5]O)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	113.2090	0.000	1	113.2090	0.000	1	113.1972	0.291	4	112.8872	0.699	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]C)(CH3)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CC)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]C)(CH3)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CC)(C[5]O[5]O)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,6]2H)(H)3	111.6470	0.000	1	111.6470	0.000	1	111.6470	0.000	1	112.8872	0.699	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CCHH)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]2H)(CHHO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CH)(C[5]O[5]O)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,6]2H)(CHHO)(H)2	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C[5,6](C[5,6]C[3,5]C[5,6]O)(C[5,6]C[5,6]CH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[3,5]C[5,6]O)(C[5,6]C[5,6]CH)(C[5]O[5]O)(H){1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]2H)(CH3)2(H)	120.9130	0.000	1	120.9130	0.000	1	120.9130	0.000	1	120.9130	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:C-4:N-2:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H)	C[5,6](C[5,6]C[5,5,6]C[5]O)(C[5,6]C[5,6]CH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5,5,6]C[5]O)(C[5,6]C[5,6]CH)(C[5]O[5]O)(H){3|H<1>,4|C<4>}	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	123.6370	0.000	1	123.6370	0.000	1	123.6370	0.000	1	123.6370	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	119.7640	0.059	2	119.7640	0.004	2	119.7640	0.004	2	121.7043	11.296	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CC3)(H)	C[5,6](C[5,6]C[5,5,6]C[5]O)(C[5,6]C[5,6]CH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]2H)(CH3)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CC3)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5,5,6]C[5]O)(C[5,6]C[5,6]CH)(C[5]O[5]O)(H){3|H<1>,4|C<4>}	C(C[5,6]C[5,6]2H)(CH3)3	125.5850	0.000	1	125.5850	0.000	1	125.5850	0.000	1	121.7043	11.296	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]C)(CH3)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CC)(C[5]O[5]N)(CN)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]O[5]O[6]C)(CH3)(H){1|C<4>,1|N<2>,2|C<2>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CC)(C[5]O[5]N)(CN){1|H<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,6]2H)(H)3	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C[5,6]-4:S-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(CHHS)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(C[5]O[5]O)(COO)	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]H)(CHHS)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(C[5]O[5]O)(COO){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	112.6770	0.129	2	112.6770	0.017	2	112.6770	0.017	2	112.6770	0.017	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:3:3:	4:4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	117.1480	1.757	3	117.1480	3.086	3	117.1480	3.086	3	117.1480	3.086	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:Br-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H){1|Br<1>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H){1|Br<1>,1|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	111.7970	4.342	2	111.7970	18.850	2	111.7970	18.850	2	114.5911	8.722	10	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CF3)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CF3)(H){1|Br<1>,1|C<3>,1|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(F)3	113.0255	0.573	2	113.0255	0.329	2	113.0255	0.329	2	114.5911	8.722	10	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	116.9585	0.005	2	116.9585	0.000	2	116.9585	0.000	2	114.5911	8.722	10	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:P-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]As[5,5]C[5,6]H)(C[5,6]C[5,5,6]HP)(CH3)(H)	C[5,6](C[5,5,6]As[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(PC[6a]2Pd)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	C[5,6](C[5,5,6]As[5,5]C[5,6]H)(C[5,6]C[5,5,6]HP)(CH3)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5,5,6]As[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(PC[6a]2Pd)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(H)3	115.7590	4.490	2	115.7590	20.161	2	115.7590	20.161	2	114.5911	8.722	10	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]O[5]O[6])(C[5,6]C[5]C[6]H)(CH3)(H)	C[5,6](C[5,6]C[5,6,6]CH)(C[5]O[5]CH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6,6]C[5,6]H)(H)3	C[5,6](C[5,6,6]C[6,6]O[5]O[6])(C[5,6]C[5]C[6]H)(CH3)(H){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C[5,6](C[5,6]C[5,6,6]CH)(C[5]O[5]CH)(C[6]C[6]CC)(H){1|C<4>,1|O<1>,1|O<2>}	C(C[5,6]C[5,6,6]C[5,6]H)(H)3	114.1220	0.000	1	114.1220	0.000	1	114.1220	0.000	1	114.5911	8.722	10	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:F-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CFHH)(H)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5,6]CH)(C[5]O[5]HH)(H)	C(C[5,6]C[5,6]2H)(F)(H)2	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CFHH)(H){3|C<3>,3|H<1>}	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5,6]CH)(C[5]O[5]HH)(H){1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2H)(F)(H)2	116.7090	0.000	1	116.7090	0.000	1	116.7090	0.000	1	114.5911	8.722	10	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H){2|Cl<1>,1|C<3>,2|O<2>}	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H){2|Cl<1>,1|C<3>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	118.0635	0.375	4	118.5285	0.792	12	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H){4|Cl<1>,1|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CHHO)(H){4|Cl<1>,1|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	118.7610	1.000	8	118.5285	0.792	12	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	116.1595	0.144	2	116.1595	0.021	2	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OS)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OS)(H)2	116.9885	1.187	2	116.9885	1.410	2	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	113.7060	0.000	1	113.7060	0.000	1	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	115.1110	0.000	1	115.1110	0.000	1	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CF3)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CF3)(H){1|Br<1>,1|C<3>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	114.7570	1.397	2	114.7570	1.952	2	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	115.1800	0.000	1	115.1800	0.000	1	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	114.7120	0.000	1	114.7120	0.000	1	117.1300	3.533	22	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	P[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	114.9590	0.000	1	115.7815	1.353	2	115.7815	1.353	2	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	P[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(H)2	116.6040	0.000	1	115.7815	1.353	2	115.7815	1.353	2	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]H)(CHHO)(H)	C[5,6](C[5,6]C[5,6,6]CH)(C[5]O[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6,6]C[5,6]H)(OH)(H)2	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]H)(CHHO)(H){1|C<3>,2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6,6]CH)(C[5]O[5]HH)(C[6]C[6]HH)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,6,6]C[5,6]H)(OH)(H)2	113.5100	0.121	3	113.5100	0.015	3	113.5100	0.015	3	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CHHO)(H)	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(H)	C(C[5,6]C[5,6]2H)(OC)(H)2	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CHHO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(H){4|C<4>,6|H<1>}	C(C[5,6]C[5,6]2H)(OC)(H)2	111.8390	0.000	1	111.8390	0.000	1	111.8390	0.000	1	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	P[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C(C[5,6]P[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C(C[5,6]P[5,5,6]C[5,6]H)(OH)(H)2	118.8000	0.000	1	119.0110	0.089	2	119.0110	0.089	2	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	P[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	C(C[5,6]P[5,5,6]C[5,6]H)(OH)(H)2	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C(C[5,6]P[5,5,6]C[5,6]H)(OH)(H)2	119.2220	0.000	1	119.0110	0.089	2	119.0110	0.089	2	116.6272	5.038	30	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:P-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HP)(CCHH)(H)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]CH)(PC[6a]2Pd)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HP)(CCHH)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]CH)(PC[6a]2Pd)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|O<2>}	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	117.8015	0.069	2	117.8015	0.005	2	118.0875	0.840	11	117.7197	2.388	12	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,2|H<1>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	118.0143	1.549	4	118.0143	2.400	4	118.0875	0.840	11	117.7197	2.388	12	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	117.9500	0.194	2	118.1875	0.251	4	118.0875	0.840	11	117.7197	2.388	12	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){4|Cl<1>,1|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){4|Cl<1>,1|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	118.4250	0.700	2	118.1875	0.251	4	118.0875	0.840	11	117.7197	2.388	12	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	118.5530	0.000	1	118.5530	0.000	1	118.0875	0.840	11	117.7197	2.388	12	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CCHH)(H)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6,6a]HH)(C[5]C[5]ClH)(H)	C(C[5,6]C[5,6]2H)(CH3)(H)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CCHH)(H){1|Cl<1>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6,6a]HH)(C[5]C[5]ClH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]2H)(CH3)(H)2	113.6730	0.000	1	113.6730	0.000	1	113.6730	0.000	1	117.7197	2.388	12	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	124.4650	0.000	1	124.4650	0.000	1	124.4650	0.000	1	124.4650	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]CH)(C[5]O[5]HO)(H)	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]CH)(C[5]O[5]HO)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	118.3300	0.000	1	118.3300	0.000	1	118.3300	0.000	1	118.3300	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]CH)(C[5]O[5]HO)(H)	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]CH)(C[5]O[5]HO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]2H)(CH3)2(H)	120.4440	0.000	1	120.4440	0.000	1	120.4440	0.000	1	120.4440	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C(C[5,6]C[5,6]2H)(H)3	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]2H)(H)3	117.6625	3.863	2	117.6625	14.922	2	117.6625	14.922	2	117.6625	14.922	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHN)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHN)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	115.7310	0.000	1	115.7310	0.000	1	115.7310	0.000	1	115.7310	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:P-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHP)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2	C(C[5,6]C[5,5,6]C[5,6]H)(PC3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHP)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(PC3)(H)2	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	3:4:2:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[6,6a]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CHHO)(OC)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CO)(O[5]C[5])(H)	C(C[5,6]C[5,6]2O)(OC)(H)2	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CHHO)(OC){1|O<1>,2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CO)(O[5]C[5])(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2O)(OC)(H)2	111.3530	0.000	1	111.3530	0.000	1	111.3530	0.000	1	111.3530	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:O-2:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6,6a]C[5]C[6])(C[5,6]C[6,6]C[5]H)(CH3)(OH)	C[5,6](C[6,6]C[6,6,6a]C[6])(C[5,6]C[5,6,6]CO)(C[5]C[5]CO)(H)	C(C[5,6]C[5,6,6]C[5,6]O)(H)3	C[5,6](C[5,6,6]C[6,6,6a]C[5]C[6])(C[5,6]C[6,6]C[5]H)(CH3)(OH){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	C[5,6](C[6,6]C[6,6,6a]C[6])(C[5,6]C[5,6,6]CO)(C[5]C[5]CO)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6,6]C[5,6]O)(H)3	114.7287	2.523	3	114.7287	6.368	3	114.7287	6.368	3	114.9090	4.375	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5a,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)(OC)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]CO)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2O)(H)3	C[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)(OC){1|O<1>,3|C<3>,4|H<1>}	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]CO)(C[5]C[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]2O)(H)3	115.4500	0.000	1	115.4500	0.000	1	115.4500	0.000	1	114.9090	4.375	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:2:2:4:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH)	C[5,6](C[5,6]C[5,6]CO)(O[5]C[5])(O[6]C[6])(CH3)	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]CO)(O[5]C[5])(O[6]C[6])(CH3){2|H<1>,4|C<4>}	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	116.9560	0.000	1	116.9560	0.000	1	116.9560	0.000	1	116.9560	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CO)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OC){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CO)(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	115.4160	0.000	1	115.4160	0.000	1	115.1273	0.084	3	115.1273	0.084	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CO)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CH3)(OH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CO)(H)2{1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]O)(H)3	114.9830	0.205	2	114.9830	0.042	2	115.1273	0.084	3	115.1273	0.084	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:2:4:	4:3:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH)	C[5,6](C[5,6]C[5,6]CO)(C[6]C[6]HH)(O[5]C[5])(CH3)	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]CO)(C[6]C[6]HH)(O[5]C[5])(CH3){2|C<4>,4|H<1>}	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	111.8750	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC)	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH)	C(C[5,6]C[5,6]2O)(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC){1|O<1>,1|O<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH){1|C<4>,3|H<1>}	C(C[5,6]C[5,6]2O)(CCHH)(H)2	115.7990	0.000	1	115.7990	0.000	1	115.7990	0.000	1	115.7990	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)(OC)	C[5,6](C[5,6]C[5,6]CO)(C[5]C[6a]C[5]H)(C[6]C[5a,6]HO)(H)	C(C[5,6]C[5,6]2O)(H)3	C[5,6](C[5,6]C[5a,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)(OC){1|O<1>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]CO)(C[5]C[6a]C[5]H)(C[6]C[5a,6]HO)(H){1|N<3>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]2O)(H)3	117.5570	0.000	1	117.5570	0.000	1	117.5570	0.000	1	117.5570	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CHHO)(OC)	C[5,6](C[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]CO)(C[5]O[5]HH)(H)	C(C[5,6]C[5,6]2O)(OC)(H)2	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]C[6]H)(CHHO)(OC){1|O<1>,2|H<1>,3|C<3>}	C[5,6](C[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]CO)(C[5]O[5]HH)(H){1|H<1>,4|C<3>}	C(C[5,6]C[5,6]2O)(OC)(H)2	112.6250	0.000	1	112.6250	0.000	1	112.6250	0.000	1	112.6250	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC)	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]HH)(H)	C(C[5,6]C[5,6]2O)(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC){1|O<1>,1|O<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,6]2O)(CCHH)(H)2	116.1550	0.000	1	116.1550	0.000	1	116.1550	0.000	1	117.8820	5.965	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH)	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	119.6090	0.000	1	119.6090	0.000	1	119.6090	0.000	1	117.8820	5.965	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH)	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]HH)(C[6]C[6]CH)(CH3)	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]HH)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>}	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	121.1430	0.000	1	121.1430	0.000	1	121.1430	0.000	1	121.1430	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:3:3:1:	4:4:4:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]H)(CCCH)(CCH)	C[5,6](C[5,6]C[5,5,6]CC)(C[5]C[6a]C[5])(C[6]C[6]H)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]H)(CCCH)(CCH){1|H<1>,1|N<2>,5|C<3>}	C[5,6](C[5,6]C[5,5,6]CC)(C[5]C[6a]C[5])(C[6]C[6]H)(H){6|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	113.2270	0.000	1	113.2270	0.000	1	113.2270	0.000	1	113.2270	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CC)(CHHO)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CC)(CHHO){2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.7380	0.972	2	113.7380	0.944	2	113.7380	0.944	2	113.7380	0.944	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]CC)(H)2	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]CC)(H)2{1|O<1>,2|C<4>,2|O<2>}	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	113.8260	0.000	1	113.8260	0.000	1	113.8260	0.000	1	113.8260	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6,6]CC)(H)2	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO){1|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6,6]CC)(H)2{1|C<3>,2|C<4>}	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	111.2330	0.000	1	111.2330	0.000	1	111.2330	0.000	1	111.8085	0.662	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:S-2:H-1:H-1:	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO){1|C<3>,1|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	112.3840	0.000	1	112.3840	0.000	1	112.3840	0.000	1	111.8085	0.662	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:S-2:H-1:H-1:	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO){1|C<4>,3|C<3>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	115.9760	0.000	1	115.9760	0.000	1	115.9760	0.000	1	115.9760	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	118.0870	0.000	1	118.0870	0.000	1	117.4145	0.905	2	117.4145	0.905	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	116.7420	0.000	1	116.7420	0.000	1	117.4145	0.905	2	117.4145	0.905	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:3:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	113.2770	0.000	1	113.2770	0.000	1	113.2770	0.000	1	113.2770	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:3:4:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-3:C-4:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	114.7215	1.365	2	114.7215	1.864	2	114.6595	0.892	4	114.6595	0.892	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:3:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	114.5975	0.893	2	114.5975	0.798	2	114.6595	0.892	4	114.6595	0.892	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,6]-4:O[5,6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3){1|N<3>,2|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(O[5,6]N[5,6])(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	108.3490	0.000	1	108.3490	0.000	1	108.3490	0.000	1	111.9304	3.466	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(O[5]C[5])(H){3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5205	0.015	2	112.5205	0.000	2	112.1442	1.356	4	111.9304	3.466	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(O[5]C[5])(H){1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7680	1.871	2	111.7680	3.501	2	112.1442	1.356	4	111.9304	3.466	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6a]-3:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(O[5]C[5])(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2935	0.037	2	113.2935	0.001	2	113.2935	0.001	2	111.9304	3.466	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:O[6]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]HH)(C[6]N[6]HH)(CCHH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(O[6]C[6])(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]HH)(C[6]N[6]HH)(CCHH){1|H<1>,3|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(O[6]C[6])(H){1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	112.4940	0.000	1	112.4940	0.000	1	112.4940	0.000	1	112.4940	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CH3){2|C<3>,2|C<4>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1400	0.000	1	113.1400	0.000	1	113.1400	0.000	1	113.1400	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH){2|C<3>,2|C<4>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	114.1475	0.508	2	113.8667	0.366	3	113.8667	0.366	3	113.8667	0.366	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH){2|C<3>,2|C<4>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(N[6]C[6]C)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	113.3050	0.000	1	113.8667	0.366	3	113.8667	0.366	3	113.8667	0.366	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]HH)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[6a]N[5])(NN)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]HH)(CH3){1|S<4>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[6a]N[5])(NN){1|N<3>,4|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8920	0.000	1	109.8920	0.000	1	109.8920	0.000	1	109.5805	0.194	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3)	C[5,6](C[6,6]C[4,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[6,6]C[4,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]O)(CH3){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2690	0.000	1	109.2690	0.000	1	109.2690	0.000	1	109.5805	0.194	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(C[6]N[5,6]CC)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3){1|N<3>,2|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(C[6]N[5,6]CC)(H){1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[5,6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[3,5]C[5,6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){5|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8200	0.000	1	111.8200	0.000	1	111.0625	1.148	2	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3050	0.000	1	110.3050	0.000	1	111.0625	1.148	2	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0670	0.000	1	111.3117	0.681	6	111.3117	0.681	6	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3260	0.000	1	111.3117	0.681	6	111.3117	0.681	6	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0910	0.000	1	111.3117	0.681	6	111.3117	0.681	6	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.2190	0.000	1	111.3117	0.681	6	111.3117	0.681	6	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5320	0.000	1	111.3117	0.681	6	111.3117	0.681	6	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6350	0.000	1	111.3117	0.681	6	111.3117	0.681	6	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]CO)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]CO)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){1|O<2>,4|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2550	0.000	1	110.2550	0.000	1	111.0765	1.350	2	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){2|C<3>,6|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8980	0.000	1	111.8980	0.000	1	111.0765	1.350	2	111.4827	1.394	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3928	0.393	5	109.3928	0.154	5	109.3928	0.154	5	109.3928	0.154	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHN)	C[5,6](C[6,6]C[4x6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHN){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[6,6]C[4x6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	N[5a,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]N[5a,6]C[5]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]CC)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]N[5a,6]C[5]C)(C[5,6]C[5]C[6]H)(CH3)2{1|C<3>,1|N<2>,6|H<1>}	C[5,6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.2555	1.880	4	112.2555	3.535	4	112.2555	3.535	4	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CH3)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CH3){2|O<2>,4|H<1>,5|C<4>}	C(C[5,6]C[5,6]2C[6])(H)3	111.2320	0.000	1	111.2320	0.000	1	111.2320	0.000	1	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.2075	0.569	2	110.8487	0.562	7	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9350	0.000	1	110.8487	0.562	7	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5540	0.000	1	110.8487	0.562	7	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2795	0.643	2	110.8487	0.562	7	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4780	0.000	1	110.8487	0.562	7	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0330	0.000	1	111.0330	0.000	1	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5030	0.000	1	110.8290	0.177	20	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8026	0.359	16	110.8290	0.177	20	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9370	0.000	1	110.8290	0.177	20	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6485	0.107	2	110.8290	0.177	20	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8980	0.000	1	109.8980	0.000	1	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2200	0.000	1	109.6980	0.545	2	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.1760	0.000	1	109.6980	0.545	2	110.7370	0.349	31	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.2295	0.513	2	113.2295	0.263	2	113.2295	0.263	2	111.0411	1.074	38	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(O[5]C[5,5])(C[6]C[6]H)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(O[5]C[5,5])(C[6]C[6]H)(H){2|H<1>,6|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.5720	0.000	1	111.5720	0.000	1	111.5720	0.000	1	111.5720	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]H)(O[6]C[5,6])(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(CH3){3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]H)(O[6]C[5,6])(H){1|C<3>,1|H<1>,1|O<2>,5|C<4>}	C(C[5,6]C[5,6]2C[6])(H)3	106.3800	0.513	2	106.3800	0.264	2	106.3800	0.264	2	107.3520	2.966	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-3:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]H)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]H)(O[5]C[5])(H){2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2960	0.000	1	109.2960	0.000	1	109.2960	0.000	1	107.3520	2.966	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6,6]CC)(C[5]C[5]C)(C[6]C[6]O)(H)	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]H)(CH3)2{1|C<3>,2|O<1>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]CC)(C[5]C[5]C)(C[6]C[6]O)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	110.0825	0.653	2	110.0825	0.426	2	110.0825	0.426	2	111.0688	1.010	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-3:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6])(C[5]C[5]O)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6])(C[5]C[5]O)(H){1|O<1>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	111.5010	0.000	1	111.5010	0.000	1	111.5010	0.000	1	111.0688	1.010	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]H)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]H)(C[6]C[6]C)(H){4|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.4540	0.000	1	111.4540	0.000	1	111.4540	0.000	1	111.0688	1.010	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]O)(C[6]C[6]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,2|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]O)(C[6]C[6]H)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2240	0.000	1	112.2240	0.000	1	112.2240	0.000	1	111.0688	1.010	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH)	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[6]C[5,6]O)(C[5]O[5]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH){2|O<1>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[6]C[5,6]O)(C[5]O[5]O)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	110.7685	0.196	2	110.7685	0.038	2	110.7685	0.038	2	110.7685	0.038	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]C)(C[6]C[6]O)(CH3)	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	C[5,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]C)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	110.6370	0.000	1	110.6370	0.000	1	110.6370	0.000	1	111.0485	1.856	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-3:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5])(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5])(C[6]C[6,6]O)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>,7|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	112.9620	0.000	1	111.9055	2.232	2	111.9055	2.232	2	111.0485	1.856	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-3:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5])(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5])(C[6]C[6,6]O)(C[5]C[5]HH){1|N<3>,6|H<1>,7|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	110.8490	0.000	1	111.9055	2.232	2	111.9055	2.232	2	111.0485	1.856	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-3:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,6]C[5,6]C[6])(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|O<1>,2|C<4>,3|C<3>,6|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,6]C[5,6]C[6])(C[6]C[6,6]O)(C[5]C[5]HH){1|N<3>,4|H<1>,7|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	109.7460	0.000	1	109.7460	0.000	1	109.7460	0.000	1	111.0485	1.856	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]O)(C[6]C[6]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(CH3){1|C<4>,1|O<1>,2|O<2>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]O)(C[6]C[6]HH)(H){2|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.2990	0.000	1	112.2990	0.000	1	112.4665	0.056	2	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]C)(C[6]C[6]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){2|C<3>,7|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[5]C[3,5]C)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.6340	0.000	1	112.6340	0.000	1	112.4665	0.056	2	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(N[6]C[6a]C[6])(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(N[6]C[6a]C[6])(C[5]C[5]HH)(H){1|Pd<4>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.5203	3.258	6	112.5203	10.613	6	112.4040	11.828	10	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(N[6]P[6,6]C[6])(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,1|P<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]CC)(N[6]P[6,6]C[6])(C[5]C[5]HH)(H){1|Rh<4>,1|N<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.2295	4.211	4	112.2295	17.728	4	112.4040	11.828	10	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,5,6]C)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]CH)(CH3){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,5,6]C)(C[6]C[6]HO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5,6]C[5,6]2C[6])(H)3	107.8550	0.540	2	107.8550	0.292	2	110.0087	14.061	3	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6])(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6])(C[6]C[6]HH)(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	114.3160	0.000	1	114.3160	0.000	1	110.0087	14.061	3	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]O)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]O)(C[5]C[5]HH)(H){4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3415	0.199	2	112.3415	0.039	2	112.3415	0.039	2	111.9813	9.304	17	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]O)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(OC)(H)2	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]O)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(OC)(H)2	112.1680	0.000	1	112.4998	0.419	4	112.4998	0.419	4	112.4998	0.419	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]O)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(OC)(H)2	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO){1|O<1>,4|H<1>,6|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,5,6]O)(C[6]C[6]CC)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(OC)(H)2	112.6103	0.745	3	112.4998	0.419	4	112.4998	0.419	4	112.4998	0.419	4	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[5])(C[5]C[5]HH)(C[6]C[6]O)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[5])(C[5]C[5]HH)(C[6]C[6]O){6|C<4>,8|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	108.1030	0.471	2	108.1030	0.222	2	108.1030	0.222	2	108.1030	0.222	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3){2|C<4>,2|O<1>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6,6]O)(C[5]C[5]CH)(C[5]C[5]HH){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	111.8860	0.000	1	111.8860	0.000	1	111.8860	0.000	1	110.1727	1.261	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(CH3){3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[5])(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.8985	0.674	2	109.8985	0.454	2	109.8985	0.454	2	110.1727	1.261	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(CH3)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.1110	0.000	1	111.1110	0.000	1	111.1110	0.000	1	110.1727	1.261	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[5,6]O)(C[5]C[5]HO)(C[6]C[6]HH)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,3|C<4>,9|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[5,6]O)(C[5]C[5]HO)(C[6]C[6]HH){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.1035	0.926	2	109.1035	0.857	2	109.4717	0.835	3	110.1727	1.261	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:C[6]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[6,6]O)(C[5]C[5]HO)(C[6]C[6]HH)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,5|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[6,6]O)(C[5]C[5]HO)(C[6]C[6]HH){5|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	110.2080	0.000	1	110.2080	0.000	1	109.4717	0.835	3	110.1727	1.261	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[3,5]C[6,6]C[6])(C[5,6]C[3,5]C[6]C)(H)2	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[3,5]C[6,6]C[6])(C[5,6]C[3,5]C[6]C)(H)2{1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.6510	0.000	1	112.6510	0.000	1	112.6510	0.000	1	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]HH)(CH3)2	C[5,6](C[5,5,6,6]N[5,5,6]N[5,6,6]C[5a,6])(C[5,6]C[5,5,6,6]CC)(H)2	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]HH)(CH3)2{1|C<4>,1|O<1>,2|C<3>,2|N<3>}	C[5,6](C[5,5,6,6]N[5,5,6]N[5,6,6]C[5a,6])(C[5,6]C[5,5,6,6]CC)(H)2{1|N<3>,2|C<4>,3|C<3>}	C(C[5,6]C[5,5,6,6]C[5,6]C)(H)3	111.9465	1.764	2	111.9465	3.113	2	111.9465	3.113	2	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(CH3)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]O)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]HH)(CH3)2{1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]O)(C[5,6]C[5,5,6]CC)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	110.7605	2.063	2	110.7605	4.254	2	112.2349	3.571	7	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CH3)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5,6]O[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CH3)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2{1|C<3>,2|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.9220	2.329	2	112.9220	5.425	2	112.2349	3.571	7	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2{1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.5940	0.000	1	112.5940	0.000	1	112.2349	3.571	7	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2{1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.8425	2.364	2	112.8425	5.588	2	112.2349	3.571	7	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(H)2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(H)2{2|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.2680	0.000	1	113.2680	0.000	1	112.6030	0.884	2	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(H)2	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]HH)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(H)2{1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.9380	0.000	1	111.9380	0.000	1	112.6030	0.884	2	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{2|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.2810	0.000	1	115.2810	0.000	1	114.6975	0.681	2	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HO)(CH3){2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{2|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1140	0.000	1	114.1140	0.000	1	114.6975	0.681	2	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]O[6]H)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6840	0.034	2	112.6840	0.001	2	112.6194	0.257	5	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6,6]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[6a]C[5])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6,6]HH)(CH3){1|O<1>,2|C<4>,3|C<3>}	C[5,6](C[5,6]C[6,6]C[6a]C[5])(C[5,6]C[5]C[6]C)(H)2{1|N<3>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9770	0.226	2	112.9770	0.051	2	112.6194	0.257	5	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6]HH)(CH3)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]C)(H)2{1|N<3>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7750	0.000	1	111.7750	0.000	1	112.6194	0.257	5	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6]HH)(C[5]O[5]HO)(CH3)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6]HH)(C[5]O[5]HO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5,6]C[5]C[6]C)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.6605	0.026	2	114.6605	0.001	2	114.6605	0.001	2	112.8194	2.260	21	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(CHHO)	C[5,6](C[5,5,6]C[5,5]C[5,6]N[5,6])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]2C[6])(OH)(H)2	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(CHHO){1|C<3>,1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]N[5,6])(C[5,6]C[5,6]C[6]C)(H)2{1|C<3>,2|O<2>,3|H<1>,5|C<4>}	C(C[5,6]C[5,6]2C[6])(OH)(H)2	110.4050	0.000	1	110.4050	0.000	1	110.4050	0.000	1	113.4060	18.012	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)(CHHO)	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)(CHHO){2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,6]C[5]C[6]C)(H)2{4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	116.4070	0.000	1	116.4070	0.000	1	116.4070	0.000	1	113.4060	18.012	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:N-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(NC3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CHHN)(CH3){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2{1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(NC3)(H)2	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:N[5]-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(N[5]C[5]2C)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN[5]HH)(CH3){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(H)2{1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(N[5]C[5]2C)(H)2	116.0200	3.507	2	116.0200	12.301	2	116.0200	12.301	2	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:N-4:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(NCHH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(H)2	C(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(NCHH){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(H)2{1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(H)2{1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	112.5300	0.761	3	112.5300	0.579	3	112.7740	3.093	11	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(H)2{1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	112.1845	3.552	2	111.3423	8.435	3	112.7740	3.093	11	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(H)2{1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	109.6580	0.000	1	111.3423	8.435	3	112.7740	3.093	11	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]O)(H)2{1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	114.7620	0.000	1	113.7794	0.380	5	112.7740	3.093	11	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]O)(H)2{1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	113.5337	0.323	4	113.7794	0.380	5	112.7740	3.093	11	113.3897	4.463	15	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OC[5])(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CH3)2{2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OC[5])(H){1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.2835	2.329	2	112.2835	5.422	2	111.7868	4.168	14	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OP)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CH3)2{2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(OP)(H){1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	111.7040	2.093	12	111.7040	4.381	12	111.7868	4.168	14	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6]C[6]HI)(O[5]C[5])(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CH3){1|I<1>,1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6]C[6]HI)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.8000	0.000	1	112.8000	0.000	1	112.8000	0.000	1	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[6]O[5]H)(CH3)2	C[5,6](C[5,6]C[5,6,6]CC)(C[6]C[6]HH)(O[5]C[5,6])(H)	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[6]O[5]H)(CH3)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]CC)(C[6]C[6]HH)(O[5]C[5,6])(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	112.3025	2.336	4	112.3025	5.458	4	112.3025	5.458	4	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[3,5]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[5,6]C[3,5]C[5,6]C)(O[5]C[5])(H)	C(C[5,6]C[3,5]C[5,6]2)(H)3	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[5,6]C[3,5]C[5,6]C)(O[5]C[5])(H){3|C<3>,3|H<1>,4|C<4>}	C(C[5,6]C[3,5]C[5,6]2)(H)3	107.4970	0.000	1	107.4970	0.000	1	107.4970	0.000	1	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6,6]C[5]C)(O[5]C[5])(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6,6]C[5]C)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	109.5620	0.000	1	109.5620	0.000	1	109.5620	0.000	1	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(O[5]C[5])(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	109.9050	0.458	2	109.9050	0.210	2	109.9050	0.210	2	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O[6]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(O[6]C[6])(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]O[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(O[6]C[6])(H){1|N<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(O[5]C[5,6])(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]H)(C[6]C[6]CH)(CH3){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(O[5]C[5,6])(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]2C[6])(H)3	109.5465	0.508	2	109.5465	0.258	2	109.5465	0.258	2	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]HH)(C[6]O[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5,5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]HH)(C[6]O[6]HH)(CH3){2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5,5])(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.1070	0.000	1	111.1070	0.000	1	110.9797	3.029	12	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]BrH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|Br<1>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]BrH)(O[5]C[5])(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7020	2.161	3	110.7020	4.668	3	110.9797	3.029	12	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]ClH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|Cl<1>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]ClH)(O[5]C[5])(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0545	0.161	2	113.0545	0.026	2	110.9797	3.029	12	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HI)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|I<1>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HI)(O[5]C[5])(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3048	1.790	5	110.3048	3.205	5	110.9797	3.029	12	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]SiH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]SiH)(C[6]C[6]CH)(CH3){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|Si<4>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.9100	0.000	1	110.9100	0.000	1	110.9797	3.029	12	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(O[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2690	0.000	1	113.2690	0.000	1	113.2690	0.000	1	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|C<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.2320	0.000	1	112.2870	0.013	3	112.2870	0.013	3	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|C<3>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.4190	0.000	1	112.2870	0.013	3	112.2870	0.013	3	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|C<3>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(O[5]C[5])(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.2100	0.000	1	112.2870	0.013	3	112.2870	0.013	3	111.3202	3.659	42	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[3,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CHHO)	C[5,6](C[5,6]C[3,6]C[5]C)(C[6]C[6]HO)(O[5]C[5])(H)	C(C[5,6]C[3,6]C[5,6]C[5])(OH)(H)2	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CHHO){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[3,6]C[5]C)(C[6]C[6]HO)(O[5]C[5])(H){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[3,6]C[5,6]C[5])(OH)(H)2	110.9800	0.000	1	110.9800	0.000	1	110.9800	0.000	1	110.9800	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]HH)(C[6]N[6]HH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]HH)(O[6]C[6])(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]HH)(C[6]N[6]HH)(CCHH){1|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]HH)(O[6]C[6])(H){1|N<3>,1|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	112.1180	0.000	1	112.1180	0.000	1	112.1180	0.000	1	109.6350	4.760	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CC[6a]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CC[6a]HH){2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(O[5]C[5])(H){4|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	108.3935	0.521	2	108.3935	0.272	2	108.3935	0.272	2	109.6350	4.760	3	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OC)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	114.1340	0.000	1	116.9460	5.935	3	116.4369	2.305	9	116.4369	2.305	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OC)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	118.3520	0.098	2	116.9460	5.935	3	116.4369	2.305	9	116.4369	2.305	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	115.6455	0.665	2	116.1823	1.081	6	116.4369	2.305	9	116.4369	2.305	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	115.9875	0.873	2	116.1823	1.081	6	116.4369	2.305	9	116.4369	2.305	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	116.9140	1.574	2	116.1823	1.081	6	116.4369	2.305	9	116.4369	2.305	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(OC)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	116.4460	0.881	5	116.4460	0.775	5	116.4460	0.775	5	116.4460	0.775	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O[5]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[3,6]HH)(O[5]C[5])2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[3,6]HH)(O[5]C[5])2{1|C<3>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	109.7700	0.000	1	109.7700	0.000	1	109.7700	0.000	1	109.7700	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(OH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH){2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(OH){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]N[6]HH)(O[5]C[5,6])(CCO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]N[6]HH)(O[5]C[5,6])(CCO){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.1250	2.389	2	115.1250	5.705	2	115.1250	5.705	2	115.1250	5.705	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]BrH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]BrH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH){1|Br<1>,1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0620	0.000	1	113.0620	0.000	1	112.9020	0.051	2	112.9020	0.051	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7420	0.000	1	112.7420	0.000	1	112.9020	0.051	2	112.9020	0.051	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[5,6]C[5,6]O[5]H)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[5,6]C[5,6]O[5]H)(C[5]C[3,5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.4590	0.000	1	112.4590	0.000	1	112.4590	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[3,5,6]HO)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(CH3){1|C<3>,1|C<4>,3|O<2>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[3,5,6]HO)(C[5]C[3,5]C)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	111.6010	0.000	1	111.6010	0.000	1	111.6047	0.055	3	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(CH3){2|C<3>,3|O<2>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	111.8420	0.000	1	111.8420	0.000	1	111.6047	0.055	3	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[5,6]HH)(C[5]C[3,5]O)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(CH3){1|O<1>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6]C[5,6]HH)(C[5]C[3,5]O)(H){2|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	111.3710	0.000	1	111.3710	0.000	1	111.6047	0.055	3	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[3,6]C[5]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5]C)(H)	C(C[5,6]C[3,6]C[5,6]C[5])(H)3	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[3,6]C[5]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5]C)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[3,6]C[5,6]C[5])(H)3	107.8550	0.000	1	107.8550	0.000	1	107.8550	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[4,6]-4:C[3,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[4,6]C[4,5,6]C[4,6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[3,5]C[4,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[4,6]C[5,6])(H)3	C[5,6](C[4,6]C[4,5,6]C[4,6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[3,5]C[4,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[3,5]C[4,6]C[5,6])(H)3	112.0135	0.132	2	112.0135	0.017	2	112.0135	0.017	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(CCH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3){1|C<3>,2|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(CCH)(H){1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	114.4625	0.002	2	114.4625	0.000	2	113.6885	1.779	4	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|O<1>,2|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.9145	1.715	2	112.9145	2.940	2	113.6885	1.779	4	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[5]C[5]2)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[5]H)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[5]C[5]2)(H){1|N<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	111.4455	3.368	2	111.4455	11.343	2	111.4455	11.343	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2{1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.0920	2.539	2	111.4947	7.503	4	111.4947	7.503	4	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N[6]H)(CH3)2{4|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(N[6]C[6]2)(H){1|C<3>,2|C<4>,9|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	110.8975	3.826	2	111.4947	7.503	4	111.4947	7.503	4	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]O[5]H)(C[5]O[5]O)(H)	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]O[5]H)(C[5]O[5]O)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	111.6050	0.000	1	111.6050	0.000	1	111.6050	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]Br)(C[5,6]C[5,6]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]Br)(C[5,6]C[5,6]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)2(CCH)(H){1|Br<1>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.0940	0.000	1	113.0940	0.000	1	113.0940	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.9920	0.000	1	113.4390	0.400	2	113.4390	0.400	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){2|C<3>,2|O<2>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.8860	0.000	1	113.4390	0.400	2	113.4390	0.400	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[6]N[5]H)(CH3)2	C[5,6](C[5,6]C[5,6,6]CC)(C[6]C[5,6]HH)(N[5]C[5,6]C)(H)	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[6]N[5]H)(CH3)2{3|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6,6]CC)(C[6]C[5,6]HH)(N[5]C[5,6]C)(H){1|N<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C)(H)3	111.0575	1.915	8	111.0575	3.666	8	111.0575	3.666	8	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[3,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[3,5]C[5,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[5,6]2)(H)3	C[5,6](C[5,6]C[5,5,6]O[5]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[5,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[3,5]C[5,6]2)(H)3	112.3750	0.000	1	112.3750	0.000	1	112.3750	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]O)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]O)(H){3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	110.3265	1.677	2	110.3265	2.811	2	111.0964	2.547	10	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<2>,2|O<1>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	111.4162	1.827	6	111.4162	3.337	6	111.0964	2.547	10	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HO)(C[6]C[6]O)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HO)(C[6]C[6]O)(H){3|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	110.9070	1.249	2	110.9070	1.559	2	111.0964	2.547	10	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H){1|B<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	111.9112	2.832	4	111.6596	7.022	20	111.6596	7.022	20	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H){1|B<4>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	111.7240	2.848	4	111.6596	7.022	20	111.6596	7.022	20	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	111.5501	2.868	10	111.6596	7.022	20	111.6596	7.022	20	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(H){1|Ni<4>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	111.5750	3.253	2	111.6596	7.022	20	111.6596	7.022	20	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(C[5]O[5]O)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	109.1220	0.000	1	109.1220	0.000	1	109.1220	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[6]N[5]H)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[6]N[5]H)(C[5]C[5]HO)(CH3){1|O<2>,2|O<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	108.3095	0.023	2	108.3095	0.001	2	108.3095	0.001	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(C[6]C[6]C)(H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.9625	5.778	2	109.9625	33.383	2	109.9625	33.383	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]N[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]N[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.0670	0.000	1	111.0670	0.000	1	111.0670	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5,6]O)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5,6]O)(H){2|C<3>,5|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)2(CCH)(H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2300	0.000	1	113.2300	0.000	1	114.5325	3.393	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCH)(H){1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.8350	0.000	1	115.8350	0.000	1	114.5325	3.393	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.0485	0.022	2	108.3870	0.344	3	110.8496	11.558	5	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.0640	0.000	1	108.3870	0.344	3	110.8496	11.558	5	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|O<2>,9|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.5435	0.250	2	114.5435	0.062	2	110.8496	11.558	5	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5130	0.283	2	110.9561	0.190	14	110.8456	0.387	18	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8140	0.038	3	110.9561	0.190	14	110.8456	0.387	18	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8798	0.455	9	110.9561	0.190	14	110.8456	0.387	18	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3625	0.114	2	111.3625	0.013	2	110.8456	0.387	18	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HH)(C[6]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HH)(C[6]C[6]C)(H){1|S<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5550	0.231	2	109.5550	0.053	2	110.8456	0.387	18	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]CC)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]CC)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	106.6690	0.000	1	106.6690	0.000	1	109.5880	17.041	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5070	0.000	1	112.5070	0.000	1	109.5880	17.041	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H){2|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4590	0.000	1	112.4590	0.000	1	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5100	0.000	1	110.5100	0.000	1	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]H)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5910	0.000	1	112.5910	0.000	1	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2630	0.000	1	112.2630	0.000	1	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.2090	0.000	1	114.2090	0.000	1	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]O)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.9560	0.247	2	107.9560	0.061	2	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]2)(C[5,6]C[5]C[6]C)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|H<1>,3|C<4>}	C[5,6](C[6,6]C[6,6]C[6]2)(C[5,6]C[5]C[6]C)(C[5]O[5]O)(H){1|O<2>,3|C<4>,9|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.8966	4.131	5	115.8966	17.062	5	113.1189	15.422	12	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6,6]HO)(C[5]O[5]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]2C)(C[5]O[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6,6]HO)(C[5]O[5]CH)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6,6]C[6,6]2C)(C[5]O[5]O)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0345	0.056	2	112.0345	0.003	2	112.0345	0.003	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[5,6,6]C[6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[5,6]C[6,6])(H)3	C[5,6](C[6,6]C[5,6,6]C[6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3){1|C<4>,2|O<2>,3|C<3>,6|H<1>}	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HO)(C[5]C[3,5]C)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6,6])(H)3	114.7370	0.000	1	114.7370	0.000	1	113.7970	1.767	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[5,6,6]O[6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H)	C(C[5,6]C[3,5]C[5,6]C[6,6])(H)3	C[5,6](C[6,6]C[5,6,6]O[6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5]C[6]H)(CH3){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6,6]C)(C[6]C[5,6]HH)(C[5]C[3,5]C)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6,6])(H)3	112.8570	0.000	1	112.8570	0.000	1	113.7970	1.767	2	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<1>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	109.1185	0.383	2	109.1185	0.146	2	109.8347	1.612	3	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]N)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|N<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]N)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.2670	0.000	1	111.2670	0.000	1	109.8347	1.612	3	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.3100	0.000	1	112.3100	0.000	1	112.3100	0.000	1	111.5648	5.891	115	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHN)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHN){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]O)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	109.3200	0.597	2	109.3200	0.356	2	109.3200	0.356	2	109.3200	0.356	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(CCH)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3){1|C<3>,2|C<4>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CC)(CCH)(H){1|H<1>,2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	112.9845	0.702	2	112.9845	0.493	2	112.9845	0.493	2	112.9845	0.493	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CC)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CC)(C[5]C[5]O)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	114.8810	0.000	1	114.8810	0.000	1	115.6457	0.648	11	115.6457	0.648	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CC)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CC)(C[5]C[5]O)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	115.7222	0.805	10	115.7222	0.649	10	115.6457	0.648	11	115.6457	0.648	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2{2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.0010	0.948	4	112.9616	0.540	8	112.3972	1.421	44	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2{2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OH){1|C<4>,3|C<3>,6|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.9222	0.597	4	112.9616	0.540	8	112.3972	1.421	44	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OP)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]O)(CH3)2{2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]CC)(C[6a]C[6a]2)(OP){1|C<4>,3|C<3>,6|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	112.2718	1.245	36	112.2718	1.549	36	112.3972	1.421	44	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]O)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]O[5]H)(C[5]O[5]O)(OH)	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]O)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[5,6]O[5]H)(C[5]O[5]O)(OH){1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6]O)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HO)(C[5]O[5]O)(OH)	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6]O)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[6]C[6]HO)(C[5]O[5]O)(OH){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	110.0940	0.000	1	110.0940	0.000	1	110.0940	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]O)(C[5,6]C[6,6]C[5]O)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]O[6]H)(C[5]O[5]O)(OH)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]O)(C[5,6]C[6,6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]O[6]H)(C[5]O[5]O)(OH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	109.2860	0.000	1	109.2860	0.000	1	109.2860	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[6]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[3,5]C[6]O)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5,6]O[3]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]C)(OH)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[3,5]C[6]O)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5,6]O[3]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]C)(OH){3|H<1>,4|C<4>}	C(C[5,6]C[5,6]2C[6])(H)3	112.5930	0.000	1	112.5930	0.000	1	112.5930	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:O[6]-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O[6])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]O[6]O)(O[6]C[6])	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O[6])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]O[6]O)(O[6]C[6]){1|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(OH){1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0810	0.000	1	112.0810	0.000	1	112.0810	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]O)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]O)(OH){1|C<4>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[5a]O[6]H)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]C)(OC[6])	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[5a]O[6]H)(C[5]C[5]HO)(CH3){1|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]C)(OC[6]){1|C<3>,1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	112.1513	1.834	52	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|N<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.2340	0.000	1	114.2340	0.000	1	113.0755	2.684	2	113.0755	2.684	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]H)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]H)(CCO){2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9170	0.000	1	111.9170	0.000	1	113.0755	2.684	2	113.0755	2.684	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|N<3>,4|C<3>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	111.7280	0.000	1	111.7280	0.000	1	111.8535	0.194	4	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|S<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|N<3>,3|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	112.4100	0.000	1	111.8953	0.280	3	111.8535	0.194	4	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|N<3>,2|C<3>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	111.3530	0.000	1	111.8953	0.280	3	111.8535	0.194	4	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[6]-3:C[5]-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]C)(C[5,5]C[5,5]C[5]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|N<3>,3|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	111.9230	0.000	1	111.8953	0.280	3	111.8535	0.194	4	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<2>,2|O<1>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|C<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.7737	1.662	6	112.7737	2.763	6	112.7737	2.763	6	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|B<3>,1|N<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.5273	2.205	4	113.3599	2.900	26	113.2663	2.660	30	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|B<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	114.0435	1.986	4	113.3599	2.900	26	113.2663	2.660	30	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|N<3>,4|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.2364	1.936	10	113.3599	2.900	26	113.2663	2.660	30	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|Ni<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.1015	2.698	2	113.3599	2.900	26	113.2663	2.660	30	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|Pd<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.0845	0.685	6	113.3599	2.900	26	113.2663	2.660	30	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]H)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]N[6]C)(C[5,6]C[5]N[6]H)(CH3)2{1|C<3>,1|P<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]H)(CH3){1|N<3>,4|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.6580	0.988	4	112.6580	0.976	4	113.2663	2.660	30	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]N)(CH3)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|N<2>,1|O<2>,4|C<4>,5|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]N)(CH3){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.1560	0.000	1	111.1560	0.000	1	111.1560	0.000	1	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]O)(CH3){2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5490	0.139	2	111.5490	0.019	2	111.5490	0.019	2	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.4940	0.000	1	110.4940	0.000	1	111.0234	1.999	7	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	109.5445	0.418	2	109.5445	0.175	2	111.0234	1.999	7	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.1590	0.000	1	111.8953	1.374	4	111.0234	1.999	7	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){2|C<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.4740	0.228	3	111.8953	1.374	4	111.0234	1.999	7	112.6693	2.872	50	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5,6]C[3,5,6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[3,5,6]C[5,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,7|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5,6]C[3,5,6]C[5]C)(C[5]C[5]HH)(H){1|C<3>,1|I<1>,1|O<1>,5|H<1>,6|C<4>}	C(C[5,6]C[3,5,6]C[5,6]C[5])(H)3	115.1010	0.000	1	115.1010	0.000	1	115.1010	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5,6]C[6]C)(C[5,6]C[3,5]C[5,6]H)(C[6]C[6]HH)(H)	C(C[5,6]C[3,5,6]C[5,6]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3){3|C<4>,8|H<1>}	C[5,6](C[5,6]C[3,5,6]C[6]C)(C[5,6]C[3,5]C[5,6]H)(C[6]C[6]HH)(H){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[3,5,6]C[5,6]C[6])(H)3	110.2970	0.000	1	110.2970	0.000	1	110.2970	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]N[5a]O[3])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]N[5a]O[3])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H){1|N<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	113.8640	0.000	1	113.8640	0.000	1	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.0610	0.000	1	112.5421	0.187	10	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.7428	0.393	4	112.5421	0.187	10	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.6030	0.488	3	112.5421	0.187	10	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	112.2900	0.461	2	112.5421	0.187	10	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HO)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HO)(H){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	113.1080	0.000	1	113.1080	0.000	1	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3]C[5]O[3])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3]C[5]O[3])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<4>,9|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	110.9760	0.000	1	110.9760	0.000	1	112.5668	0.516	13	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6]C[3]C[6]O[3])(C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[3,6]C[5,5]C)(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[3,6]C[5,5]C[5,6])(H)3	C[5,6](C[3,6]C[3]C[6]O[3])(C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(CH3){1|O<2>,2|C<3>,5|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,6]C[5,5]C)(C[5]O[5]CH)(C[6]C[6]HH)(H){2|H<1>,2|O<2>,3|C<4>}	C(C[5,6]C[3,6]C[5,5]C[5,6])(H)3	112.0270	0.000	1	112.0270	0.000	1	112.0270	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[4,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[4,5]C[4]C[5]O[4])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[4,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[4,5]C[5,6]C[6])(H)3	C[5,6](C[4,5]C[4]C[5]O[4])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){3|C<4>,9|H<1>}	C[5,6](C[5,6]C[4,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[4,5]C[5,6]C[6])(H)3	113.7860	2.155	2	113.7860	4.645	2	113.7860	4.645	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHN)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHN)(H){1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	113.0780	2.949	2	113.0780	8.694	2	112.5375	5.003	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHP)(H)	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CH3)2{1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CHHP)(H){1|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C)(H)3	111.9970	2.268	2	111.9970	5.146	2	112.5375	5.003	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]C[5]C)(C[5,6]C[6]O[5]O)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	114.7995	0.675	2	114.7995	0.456	2	114.7995	0.456	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[6,6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[6,6]H)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,7|H<1>}	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(H){1|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.0530	1.231	3	114.0530	1.516	3	114.0530	1.516	3	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,5|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.5370	0.000	1	114.5370	0.000	1	112.8997	2.330	3	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5,5]HH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5,5]HH)(C[6]C[6]CH)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.5160	0.000	1	111.5160	0.000	1	112.8997	2.330	3	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H){2|C<4>,3|O<2>,4|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.6460	0.000	1	112.6460	0.000	1	112.8997	2.330	3	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.7750	0.000	1	111.7744	0.269	34	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.2430	0.000	1	111.7744	0.269	34	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.9304	0.453	11	111.7744	0.269	34	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.6704	0.502	21	111.7744	0.269	34	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<2>,1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5]HH)(H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.8080	0.000	1	114.7620	0.274	4	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]C[5]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,5]HH)(H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.7467	0.640	3	114.7620	0.274	4	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|C<3>,1|F<1>,2|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.5710	0.000	1	112.3212	0.034	5	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.2588	0.137	4	112.3212	0.034	5	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,1|S<4>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.3190	0.000	1	114.3190	0.000	1	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.1680	0.000	1	113.1680	0.000	1	112.1882	1.085	45	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[6,6]-4:C[3,5]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[6,6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6]C[6,6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[6,6]H)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,7|H<1>}	C[5,6](C[6,6]C[3,6]C[6,6]H)(C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(H){1|O<2>,5|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.2775	2.840	2	114.2775	8.068	2	114.2775	8.068	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[6,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[5,5]N[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,5]C[6,6]C)(C[5]C[5,5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6,6])(H)3	C[5,6](C[5,5]C[5,5]N[5]H)(C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(CH3){2|C<3>,3|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,5]C[6,6]C)(C[5]C[5,5]HH)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6,6])(H)3	110.9040	0.000	1	110.9040	0.000	1	110.9040	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3){1|C<3>,4|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	116.4320	0.000	1	116.2965	0.037	2	116.2965	0.037	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[6,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5,5]C[3,5]O[5]2)(C[6]C[6]HH)(CH3){5|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]C[3]H)(C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(H){1|C<3>,2|C<4>,3|O<2>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	116.1610	0.000	1	116.2965	0.037	2	116.2965	0.037	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.5150	0.000	1	112.5150	0.000	1	112.5150	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5,5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5,5]2H)(C[6]C[6]HH)(CH3){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.9370	0.000	1	112.9370	0.000	1	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.8335	0.323	2	112.6621	0.779	10	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,9|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|O<2>,1|S<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.9660	1.124	5	112.6621	0.779	10	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,9|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.3710	0.000	1	112.6621	0.779	10	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]2O[5])(C[6]C[6]HH)(CH3){4|C<4>,9|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	111.8765	0.132	2	112.6621	0.779	10	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.9968	0.419	5	112.9876	0.136	10	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	112.9784	0.362	5	112.9876	0.136	10	112.8302	0.439	21	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[5,6]HH)(CH3)	C[5,6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[5,6]HH)(CH3){2|O<2>,4|C<4>,5|H<1>}	C[5,6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	113.5550	0.000	1	113.5550	0.000	1	113.8220	0.143	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,5]C[5]O[5]2)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	114.0890	0.000	1	114.0890	0.000	1	113.8220	0.143	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)2(CH3)2	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]CC)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5,5]C[6]H)2(CH3)2{2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]CC)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.8035	1.633	2	112.8035	2.666	2	113.1625	1.601	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)2(CH3)2	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5,5]C[6]H)2(CH3)2{2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.5215	1.273	2	113.5215	1.622	2	113.1625	1.601	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.1750	3.199	2	112.1750	10.233	2	112.0830	10.121	6	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{2|O<2>,7|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HH)(H){2|C<4>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.4285	3.296	2	112.4285	10.862	2	112.0830	10.121	6	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|S<4>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(H){2|C<4>,2|H<1>,2|O<1>}	C(C[5,6]C[5,6]2C)(H)3	111.6455	5.373	2	111.6455	28.872	2	112.0830	10.121	6	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]N[5a,6]C[5]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[6]C[5a,6]HH)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]N[5a,6]C[5]C)(C[5,6]C[5]C[6]H)(CH3)2{1|C<3>,1|N<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[6]C[5a,6]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,6]2C)(H)3	112.1770	3.204	4	112.1770	10.266	4	112.1770	10.266	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5,6]2C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]3)(H)3	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,3|O<2>,5|C<4>,6|H<1>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5,6]2C)(C[6]C[6]HH)(H){1|C<3>,2|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,6]3)(H)3	109.2560	0.000	1	109.2560	0.000	1	109.2560	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5,6]2C)(C[5]O[5]HO)(H)	C(C[5,6]C[5,6]3)(H)3	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,3|O<2>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5,6]2C)(C[5]O[5]HO)(H){1|O<1>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]3)(H)3	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3)	C[5,6](C[5,6]C[5,6]2C)(C[5]C[5,5,6]HO)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]3)(H)3	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,3|O<2>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]2C)(C[5]C[5,5,6]HO)(C[6]C[6]HH)(H){4|H<1>,5|C<4>}	C(C[5,6]C[5,6]3)(H)3	108.5290	0.000	1	108.5290	0.000	1	108.5290	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]HH)(CH3)	C[5,6](C[3,6,6]C[3,6]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C[5,6](C[3,6,6]C[3,6]2C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.7280	0.190	2	110.7280	0.036	2	110.7280	0.036	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[3,5]C[6]O)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[3,5]C[6]O)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.3020	0.000	1	112.3020	0.000	1	112.3020	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]CH)(CH3){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,2|H<1>,2|O<1>,7|C<4>}	C(C[5,6]C[5,6]2C[6])(H)3	108.1950	0.000	1	108.1950	0.000	1	108.1950	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3){6|C<4>,6|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[5,6]HH)(H){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.3080	0.000	1	109.3080	0.000	1	109.3390	0.002	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[5a,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,5|C<4>,6|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[5a,6]HH)(H){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.3700	0.000	1	109.3700	0.000	1	109.3390	0.002	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]CC)(H){1|F<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	115.0320	0.000	1	115.4750	0.392	2	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)(CH3){6|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]CC)(H){1|F<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	115.9180	0.000	1	115.4750	0.392	2	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<2>,5|H<1>,6|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]H)(C[6]C[6]CH)(H){1|C<2>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	108.0990	0.000	1	108.0990	0.000	1	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H){2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	109.6570	0.000	1	109.2250	0.373	2	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|N<2>,1|O<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H){1|N<2>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	108.7930	0.000	1	109.2250	0.373	2	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	110.3430	0.000	1	110.3430	0.000	1	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]O[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]O[6]CH)(H){3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.3243	0.349	6	111.3243	0.122	6	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]H)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6]O[5]H)(C[6]C[6]CH)(CH3){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]O[5]C)(C[6]C[6]HO)(H){1|C<3>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	108.9620	0.156	2	108.9620	0.024	2	110.9794	5.041	14	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	113.2475	0.564	2	113.2475	0.318	2	112.1746	1.834	8	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.5885	0.168	2	112.4473	0.074	3	112.1746	1.834	8	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<2>,5|H<1>,6|C<4>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[6]C[6]CH)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.1650	0.000	1	112.4473	0.074	3	112.1746	1.834	8	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,5|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	113.3280	0.000	1	113.3280	0.000	1	112.1746	1.834	8	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,3|C<4>,9|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	110.1160	0.199	2	110.1160	0.040	2	112.1746	1.834	8	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.7643	0.463	6	112.7643	0.214	6	113.0964	0.667	10	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]C)(C[5]C[5,6]HH)(H){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	114.8670	0.000	1	114.8670	0.000	1	113.0964	0.667	10	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]N[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]N[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H){1|C<3>,1|N<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	113.3370	0.000	1	113.3370	0.000	1	113.0964	0.667	10	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]O[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	113.8200	0.000	1	113.8200	0.000	1	113.0964	0.667	10	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O[6])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O[6])(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	112.3540	0.000	1	112.3540	0.000	1	113.0964	0.667	10	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,5]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]C[6a]H)(C[6]C[6]HH)(CH3)	C[5,6](C[3,5]C[3,5]O[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]C[6a]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]O[3]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3440	0.000	1	113.3440	0.000	1	113.3440	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[3,6,6]C[3,6]C[6,6]C[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[3,6,6]C[3,6]C[6,6]C[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4570	0.000	1	111.4570	0.000	1	111.4570	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[3,6]C[3]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[3,6]C[3]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,2|O<2>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9050	0.000	1	112.9050	0.000	1	112.9050	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3x6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[3x6]C[3x6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8350	0.198	2	112.8350	0.039	2	112.8350	0.039	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[4x6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[4x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[4x6]C[3x6]C[6,6]O[6,6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[4x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[4x6]C[3x6]C[6,6]O[6,6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0300	0.000	1	113.0300	0.000	1	113.0300	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5,6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7010	0.000	1	112.7010	0.000	1	112.7010	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]C)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]C)(C[6]C[6]CH)(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9510	0.000	1	109.9510	0.000	1	111.8495	7.209	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3)	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.7480	0.000	1	113.7480	0.000	1	111.8495	7.209	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6,6]H)(C[5]C[5,5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,5]C[5,5]C[5]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6,6]H)(C[5]C[5,5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,5]C[5,5]C[5]H)(C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(H){1|O<2>,2|C<3>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.7640	0.000	2	113.8190	0.009	3	113.8602	0.013	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9290	0.000	1	113.8190	0.009	3	113.8602	0.013	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[5,6](C[5,6,6]C[6,6]O[5,6]C[5])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<4>,3|C<3>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9840	0.000	1	113.9840	0.000	1	113.8602	0.013	4	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[5,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[3,5]C[5,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5640	0.000	1	112.5640	0.000	1	113.2291	0.289	9	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0220	0.000	1	114.0220	0.000	1	113.2291	0.289	9	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0880	0.386	2	113.0880	0.149	2	113.2291	0.289	9	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<4>,1|S<3>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2600	0.512	5	113.2600	0.262	5	113.2291	0.289	9	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5,5]HO)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5,5]HO)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6810	0.000	1	111.6810	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]2C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]2C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2040	0.000	1	112.2040	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CO)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CO)(C[6]C[6]CC)(H){1|C<4>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.8470	0.000	1	115.8470	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.2545	0.730	2	115.9093	0.624	3	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,1|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.2190	0.000	1	115.9093	0.624	3	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0610	0.000	1	112.0610	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CO)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.5695	0.507	2	114.5695	0.257	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2370	0.000	1	112.2810	0.004	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3250	0.000	1	112.2810	0.004	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CC)(H){4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5930	0.000	1	113.5795	0.000	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CC)(H){1|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5660	0.000	1	113.5795	0.000	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1020	0.643	2	112.1020	0.414	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1470	0.000	1	113.4150	0.233	3	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5490	0.598	2	113.4150	0.233	3	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|N<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HN)(H){1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.0190	0.000	1	109.0190	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.4020	0.774	2	114.4020	0.598	2	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.5350	0.000	1	116.5350	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<3>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1970	0.000	1	113.1970	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2700	0.000	1	112.2700	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O[5]O)(C[6]C[6]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O[5]O)(C[6]C[6]HO)(CH3){3|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CH)(C[6]C[6]CC)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.9320	0.000	1	115.9320	0.000	1	113.6235	3.343	25	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9120	0.000	1	112.9120	0.000	1	113.1830	0.147	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4540	0.000	1	113.4540	0.000	1	113.1830	0.147	2	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:Cl-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(Cl)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(Cl)(H)2	108.1630	0.000	1	108.1630	0.000	1	108.1630	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[3]C[5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[3]C[5]O)(C[6]C[6]HH)(CH3){1|S<2>,3|C<4>,8|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6170	0.000	1	111.6170	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2060	0.000	1	112.8545	0.247	2	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5030	0.000	1	112.8545	0.247	2	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7760	0.000	1	110.7760	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0220	0.000	1	112.0220	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[4x6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[4x6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8135	0.053	2	112.8135	0.003	2	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.1997	0.120	4	115.1997	0.014	4	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]FH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|F<1>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]FH)(H){1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7717	0.348	4	112.7717	0.121	4	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9425	0.042	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6350	0.000	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0500	0.354	3	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7550	0.000	1	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Cl<1>,2|C<4>,3|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0580	0.000	1	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7125	0.025	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9150	0.000	1	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|F<1>,2|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5855	0.422	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0177	0.268	3	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3025	0.457	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4270	0.000	1	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3995	0.343	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4555	0.118	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|F<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9410	0.000	1	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2050	0.470	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2260	0.266	4	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3343	0.874	89	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7445	0.312	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7130	0.800	2	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8260	0.550	12	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1791	0.512	71	112.3525	0.527	207	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4725	2.464	2	113.4725	6.073	2	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HN)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HN)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|N<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3710	0.000	2	112.3710	0.000	2	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4925	0.486	2	112.6563	0.452	122	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0380	0.000	2	112.6563	0.452	122	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5563	0.566	26	112.6563	0.452	122	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6580	0.681	92	112.6563	0.452	122	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[3,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9310	0.000	1	111.9310	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|Br<1>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7860	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|Br<1>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Br<1>,1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4970	0.717	3	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9940	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4030	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4120	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6800	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1940	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2970	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1130	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5570	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2517	0.257	3	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0660	0.119	2	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.0090	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9707	0.457	4	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Br<1>,1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5790	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|F<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4380	0.637	4	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|Cl<1>,1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3980	0.579	6	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|F<1>,2|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2510	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,2|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7980	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4420	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4580	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3500	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7022	0.483	35	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6582	0.394	12	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7430	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0530	0.933	6	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4920	0.000	1	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0811	0.493	44	112.3381	0.342	137	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]C[6]H)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]C[6]H)(C[6]C[6]HO)(CH3){4|C<4>,8|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7090	0.000	1	112.7090	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.1210	0.000	1	115.1210	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[3]C[5]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[3]C[5]H)(H){1|O<2>,6|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6640	0.000	1	112.6640	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1222	0.745	4	114.1417	0.407	6	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.1805	0.606	2	114.1417	0.407	6	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2930	0.000	1	113.2930	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2675	0.042	2	109.2675	0.002	2	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HI)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HI)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|I<1>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6515	0.468	4	112.6515	0.219	4	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9760	0.000	1	112.9760	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9130	0.000	1	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9292	0.191	4	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5962	0.920	4	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2150	0.000	1	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2512	0.388	32	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1261	0.379	25	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2167	0.758	7	113.2019	0.211	74	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5250	0.000	1	112.5250	0.000	1	112.5655	0.625	578	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5,5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5,5]C[5]3)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5,5]C[5]3)(H){1|C<3>,1|O<1>,1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]HH)(H){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7653	0.479	7	112.7653	0.229	7	112.7653	0.229	7	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){4|C<4>,8|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.4452	0.304	6	110.5309	0.076	11	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){4|C<4>,8|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(H){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.6338	0.224	5	110.5309	0.076	11	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HO)(H){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.7961	0.395	14	110.7961	0.156	14	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,8|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.1610	0.000	1	111.5013	0.694	3	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.8920	0.000	1	111.5013	0.694	3	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.4510	0.000	1	111.5013	0.694	3	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.6230	0.000	1	111.0539	0.244	7	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.9590	0.466	6	111.0539	0.244	7	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5,5]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(CH3){1|C<3>,1|N<3>,4|H<1>,6|C<4>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5,5]CC)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	114.6230	0.000	1	114.6230	0.000	1	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,4|H<1>,6|C<4>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	115.5550	0.000	1	115.5550	0.000	1	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.5115	0.377	2	111.8017	1.583	3	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.3820	0.000	1	111.8017	1.583	3	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[6a]O[5]H)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[6a]O[5]H)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	113.2170	0.000	1	113.2170	0.000	1	111.1626	1.305	41	112.4942	1.340	838	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(OC)(H)2	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(OC)(H)2	112.7020	0.000	1	112.7122	0.058	4	112.7122	0.058	4	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]2C[6])(OC)(H)2	C[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HO)(CHHO){1|O<1>,4|H<1>,6|C<4>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]2C[6])(OC)(H)2	112.7157	0.294	3	112.7122	0.058	4	112.7122	0.058	4	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CHHO)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]2C[6])(OC)(H)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CHHO){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]O[6]H)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(OC)(H)2	110.9170	0.000	1	110.9170	0.000	1	110.9170	0.000	1	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CHHO)	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H)	C(C[5,6]C[5,6]2C[6])(OC)(H)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CHHO){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6]HH)(H){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(OC)(H)2	110.3410	0.000	1	110.3410	0.000	1	110.3410	0.000	1	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	112.2657	2.757	4	111.9116	6.330	5	112.8744	7.019	7	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO){3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	110.4950	0.000	1	111.9116	6.330	5	112.8744	7.019	7	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO){1|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	115.2815	0.754	2	115.2815	0.569	2	112.8744	7.019	7	112.4791	4.217	13	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	106.7160	0.000	1	111.1047	14.446	3	111.0727	9.635	4	111.5624	6.391	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CC)(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	113.2990	0.034	2	111.1047	14.446	3	111.0727	9.635	4	111.5624	6.391	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CCHH){1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	110.9770	0.000	1	110.9770	0.000	1	111.0727	9.635	4	111.5624	6.391	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CC[6]HH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CC[6]HH){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[6]2)(H)2	114.0210	0.000	1	114.0210	0.000	1	114.0210	0.000	1	111.5624	6.391	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:N[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(N[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5]N[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(N[6]C[6]HH)(CCHH){1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5]N[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	110.2370	0.000	1	110.2370	0.000	1	110.2370	0.000	1	111.5624	6.391	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[6]-4:N[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]HH)(CCHH)	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]HH)(CCHH){1|C<4>,8|H<1>}	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	112.3880	0.000	1	112.3880	0.000	1	112.3880	0.000	1	111.5624	6.391	7	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<2>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	107.2810	0.000	1	110.6193	8.437	3	110.6193	8.437	3	111.6544	2.253	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	112.2885	0.397	2	110.6193	8.437	3	110.6193	8.437	3	111.6544	2.253	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<1>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	112.0420	0.000	1	112.0425	0.177	8	112.0425	0.177	8	111.6544	2.253	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	112.0426	0.454	7	112.0425	0.177	8	112.0425	0.177	8	111.6544	2.253	11	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5,6](C[3,6]C[3,6]C[3]H)(C[5,6]C[5]C[6]C)(C[5]O[5]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){3|H<1>,4|C<4>}	C[5,6](C[3,6]C[3,6]C[3]H)(C[5,6]C[5]C[6]C)(C[5]O[5]CC)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	109.1400	0.000	1	109.1400	0.000	1	109.1400	0.000	1	111.3278	3.394	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	110.6035	0.179	2	111.8748	2.531	4	111.8748	2.531	4	111.3278	3.394	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	113.1460	1.048	2	111.8748	2.531	4	111.8748	2.531	4	111.3278	3.394	5	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]C)(C[6]C[6]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5,6](C[5,5]C[5]O[5]2)(C[5,6]C[5]C[6]C)(C[6]C[6]CC)(H){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]C[3]O[3])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[3,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]C[3]O[3])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){1|C<3>,1|C<4>,2|O<2>,6|H<1>}	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[3,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>,3|O<2>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	111.9690	0.000	1	111.9690	0.000	1	111.9690	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HO)(OH)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]O)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HO)(OH){1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	109.6990	0.000	1	109.6990	0.000	1	109.6990	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3x5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5]C[3x5]C[5]O[5])(C[5,6]C[5]C[6]O)(C[6]O[6]HH)(CH3)	C[5,6](C[5,6]C[3x5]C[6]C)(C[5]C[3x5]HH)(C[6]C[6]HO)(OH)	C(C[5,6]C[3x5]C[5,6]C[6])(H)3	C[5,6](C[3x5]C[3x5]C[5]O[5])(C[5,6]C[5]C[6]O)(C[6]O[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[3x5]C[6]C)(C[5]C[3x5]HH)(C[6]C[6]HO)(OH){1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C(C[5,6]C[3x5]C[5,6]C[6])(H)3	112.3780	0.000	1	112.3780	0.000	1	112.3780	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){1|C<4>,2|O<2>,3|C<3>,6|H<1>}	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>,3|O<2>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.9677	0.385	4	109.9932	0.099	6	109.9932	0.099	6	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){2|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>,3|O<2>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	110.1900	0.000	1	109.9932	0.099	6	109.9932	0.099	6	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3)	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH)	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	C[5,6](C[5,5]C[3,5]C[5]O[5])(C[5,6]C[3,5]C[5,6]O)(C[6]C[5,6]HO)(CH3){2|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[5,6](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(OH){1|O<1>,3|C<4>,3|H<1>,3|O<2>}	C(C[5,6]C[5,5]C[5,6]C[6])(H)3	109.8980	0.000	1	109.9932	0.099	6	109.9932	0.099	6	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]O)(C[5,6]C[6,6]C[5]O)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HO)(OH)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]O)(C[5,6]C[6,6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5,6]C[5]C)(C[5]C[5]HO)(OH){2|C<3>,2|C<4>,3|O<2>,8|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	112.3970	0.000	1	112.3970	0.000	1	112.3970	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	111.3060	0.000	1	111.3060	0.000	1	111.3060	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]O)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]C)(C[6]C[6]HH)(OH){2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	108.4030	0.000	1	108.4030	0.000	1	108.4030	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]HH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]HH)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(OO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HO)(OO){1|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1470	0.000	1	112.1470	0.000	1	112.1470	0.000	1	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.6170	0.000	1	113.0472	0.415	13	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2337	0.616	10	113.0472	0.415	13	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){2|C<3>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3295	0.052	2	113.0472	0.415	13	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HO)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5960	0.000	1	113.5960	0.000	1	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|O<1>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8900	0.000	1	111.9870	0.019	2	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0840	0.000	1	111.9870	0.019	2	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]O)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8940	0.000	1	111.8940	0.000	1	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9430	0.000	1	112.5685	0.281	2	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1940	0.000	1	112.5685	0.281	2	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){2|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2800	0.000	1	112.3740	0.018	2	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){2|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4680	0.000	1	112.3740	0.018	2	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4350	0.000	1	113.6810	0.452	3	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.4420	0.000	1	113.6810	0.452	3	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1660	0.000	1	113.6810	0.452	3	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9640	0.000	1	112.9640	0.000	1	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.2073	0.364	3	113.3804	0.129	5	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6400	0.160	2	113.3804	0.129	5	112.9957	0.471	30	112.3942	2.498	44	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHO)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHO){3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(OH){1|C<3>,1|O<2>,2|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	113.3000	0.000	1	113.3000	0.000	1	113.3000	0.000	1	113.3000	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){1|C<3>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	108.7015	0.216	2	108.7015	0.047	2	108.7015	0.047	2	108.7015	0.047	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C[5]-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[6]N[5]H)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HO)(C[5]C[5]O)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[6]N[5]H)(C[5]C[5]HO)(CH3){1|O<2>,2|O<1>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HO)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,8|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.9165	0.111	2	110.9165	0.012	2	110.9165	0.012	2	111.9511	2.187	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(COO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(COO){3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5675	0.702	4	111.5675	0.493	4	112.4928	2.437	6	111.9511	2.187	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]HH)(CCO){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.3435	0.657	2	114.3435	0.432	2	112.4928	2.437	6	111.9511	2.187	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]HH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HO)(C[5]C[5]HH)(CCO){2|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7700	0.000	1	110.7700	0.000	1	110.7700	0.000	1	111.9511	2.187	9	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:3:	4:2:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(CHHO)	C[5,6](C[5,6]C[5,5,6]O[6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(C[5]C[5]2)	C(C[5,6]C[5,6]2C[6])(OH)(H)2	C[5,6](C[5,6]C[5,6]C[5]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(CHHO){1|C<3>,1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5,6]O[6]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(C[5]C[5]2){1|C<3>,1|N<3>,6|C<4>,7|H<1>}	C(C[5,6]C[5,6]2C[6])(OH)(H)2	114.3110	0.000	1	114.3110	0.000	1	114.3110	0.000	1	114.3110	0.000	1	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(CH3)	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[3,5]C[5,6]C[6])(H)3	114.4170	0.000	1	114.4170	0.000	1	114.4170	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	C[5,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	114.3760	0.000	1	114.3760	0.000	1	114.3760	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C[6])(H)3	C[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|O<1>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]C[6])(H)3	111.2540	0.000	1	111.2540	0.000	1	111.2540	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C)(H)3	114.9420	1.789	2	114.9420	3.200	2	113.9507	3.071	10	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH){2|C<3>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C)(H)3	115.0290	0.990	2	115.0290	0.980	2	113.9507	3.071	10	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|C<4>,8|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.1310	2.198	2	113.1310	4.830	2	113.9507	3.071	10	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HO)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{2|O<2>,7|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HO)(CH3){1|C<4>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.4730	2.291	2	113.4730	5.249	2	113.9507	3.071	10	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(CH3)	C(C[5,6]C[5,6]2C)(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|S<4>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(CH3){1|C<4>,2|O<1>,3|H<1>}	C(C[5,6]C[5,6]2C)(H)3	113.1785	2.470	2	113.1785	6.101	2	113.9507	3.071	10	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,5,6]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3)	C[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]2C[6])(H)3	C[5,6](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]2C[6])(H)3	111.9030	0.000	1	111.9030	0.000	1	111.9030	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8830	0.000	1	110.8830	0.000	1	110.8830	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.5790	0.000	1	114.5790	0.000	1	114.2873	0.490	3	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HO)(CH3){1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{2|O<2>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.7940	0.000	1	114.7940	0.000	1	114.2873	0.490	3	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(CH3){1|C<4>,2|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|S<4>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4890	0.000	1	113.4890	0.000	1	114.2873	0.490	3	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6160	0.000	1	111.6160	0.000	1	111.8323	0.025	4	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9610	0.000	1	111.9610	0.000	1	111.8323	0.025	4	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9330	0.000	1	111.9330	0.000	1	111.8323	0.025	4	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8190	0.000	1	111.8190	0.000	1	111.8323	0.025	4	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9310	0.000	1	111.9381	0.370	15	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1543	0.731	4	111.9381	0.370	15	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){5|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7523	0.478	10	111.9381	0.370	15	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){5|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0170	0.212	2	111.8860	0.074	3	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,5|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6240	0.000	1	111.8860	0.074	3	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.2950	0.000	1	111.2950	0.000	1	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5720	0.273	2	112.7942	0.656	6	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4360	0.000	1	112.7942	0.656	6	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<1>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7283	0.261	3	112.7942	0.656	6	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){4|C<4>,8|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){5|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7870	0.000	1	111.7870	0.000	1	112.0991	0.511	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[3,5]-4:C[5,6]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(CH3)	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[3,5]C[3,5]O[3]C)(C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.4890	0.000	1	111.4890	0.000	1	111.4890	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]C[5]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5260	0.000	1	112.5260	0.000	1	112.0030	0.547	2	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]C[5]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4800	0.000	1	111.4800	0.000	1	112.0030	0.547	2	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.1660	0.000	1	111.7339	0.287	15	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.8023	0.695	4	111.7339	0.287	15	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){5|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.7633	0.497	10	111.7339	0.287	15	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){5|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.9710	0.000	1	111.9710	0.000	1	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,5|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.7080	0.000	1	111.6650	0.286	3	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){5|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.6435	0.754	2	111.6650	0.286	3	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.3560	0.000	1	111.3560	0.000	1	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.4210	0.333	3	112.4208	0.186	6	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.6625	0.596	2	112.4208	0.186	6	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.9370	0.000	1	112.4208	0.186	6	111.8790	0.321	26	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.0480	0.000	1	112.0480	0.000	1	112.0480	0.000	1	112.3521	1.390	79	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	112.5910	0.000	1	112.5910	0.000	1	112.7035	0.025	2	112.7035	0.025	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH)	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)2{1|O<1>,3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	112.8160	0.000	1	112.8160	0.000	1	112.7035	0.025	2	112.7035	0.025	2	112.8762	4.338	2481	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:3:4:4:	4:4:1:1:	4:4:4:1:	O[5,6]-2:C[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](O[5,6]C[5,6])(C[6]C[5,6]O)(C[5]C[5]HH)(CCCH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HO)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](O[5,6]C[5,6])(C[6]C[5,6]O)(C[5]C[5]HH)(CCCH){1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HO)(H)2{1|O<1>,3|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	117.2770	0.000	1	117.2770	0.000	1	117.2770	0.000	1	117.2770	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:2:4:	4:2:1:1:	4:1:1:1:	O[5,6]-2:C[5]-4:O[6]-2:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]O[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]O[5,6]O[6]C)(O[5]C[5,6])(H)2	C(C[5,6]O[5,6]C[5]O[6])(H)3	C[5,6](O[5,6]C[5,6])(C[5]O[5]HH)(O[6]C[6])(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6]O[5,6]O[6]C)(O[5]C[5,6])(H)2{3|C<4>}	C(C[5,6]O[5,6]C[5]O[6])(H)3	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:2:4:	4:4:1:1:	4:1:1:1:	O[5,6]-2:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6,6]HH)(H)2	C(C[5,6]O[5,6]C[5]O[6])(H)3	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]HH)(O[6]C[6])(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6,6]HH)(H)2{1|O<2>,2|C<4>}	C(C[5,6]O[5,6]C[5]O[6])(H)3	116.9150	0.000	1	116.9150	0.000	1	117.2767	0.520	3	117.2767	0.520	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:2:4:	4:4:1:1:	4:1:1:1:	O[5,6]-2:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]O[6])(H)3	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CH3){2|C<4>,4|H<1>}	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6]HH)(H)2{1|H<1>,2|C<4>}	C(C[5,6]O[5,6]C[5]O[6])(H)3	116.8080	0.000	1	116.8080	0.000	1	117.2767	0.520	3	117.2767	0.520	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:2:4:	4:4:1:1:	4:1:1:1:	O[5,6]-2:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]O[6])(CH3)	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]O[6])(H)3	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]O[6])(CH3){1|C<4>,3|H<1>}	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[5,6]O[5,6]C[5]O[6])(H)3	118.1070	0.000	1	118.1070	0.000	1	117.2767	0.520	3	117.2767	0.520	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:2:4:	4:4:1:1:	4:4:1:1:	O[5,6]-2:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CCHH)	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6]HO)(H)2	C(C[5,6]O[5,6]C[5]O[6])(CC[6a]HH)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,6]O[5,6]O[6]C)(C[5]C[5,6]HO)(H)2{3|C<4>}	C(C[5,6]O[5,6]C[5]O[6])(CC[6a]HH)(H)2	117.8580	0.000	1	117.8580	0.000	1	117.8580	0.000	1	117.8580	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:3:4:	4:4:1:1:	4:2:1:1:	O[5,6]-2:C[5]-4:C[6]-3:C-4:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]HH)(C[6]C[6]H)(CHHO)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]O[5,6]C[6]C)(H)2	C(C[5,6]O[5,6]C[5]C[6])(OSi)(H)2	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]HH)(C[6]C[6]H)(CHHO){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]O[5,6]C[6]C)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(OSi)(H)2	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:3:4:	4:4:2:1:	4:4:1:1:	O[5,6]-2:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(N[6]C[6]O)(CCHH)	C[5](C[5,6]O[5,6]N[6]C)(C[5]C[5,6]HH)(OH)(H)	C(C[5,6]O[5,6]C[5]N[6])(CCHH)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(N[6]C[6]O)(CCHH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5,6]O[5,6]N[6]C)(C[5]C[5,6]HH)(OH)(H){1|C<3>,1|C<4>,2|O<2>}	C(C[5,6]O[5,6]C[5]N[6])(CCHH)(H)2	115.9210	0.000	1	115.9210	0.000	1	115.9210	0.000	1	115.9210	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:2:1:1:	4:2:1:1:	O[5,6]-2:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]O[5]HH)(C[6]C[6]HO)(CHHO)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]O[5,6]C[5]C[6])(OC)(H)2	C[5,6](O[5,6]C[5,6])(C[5]O[5]HH)(C[6]C[6]HO)(CHHO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(OC)(H)2	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:1:1:	4:1:1:1:	O[5,6]-2:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:I-1:	C[5,6](O[5,6]C[5,6,6])(C[5]C[5,6]HH)(C[6]C[5,6]HO)(CHHI)	C[5](C[5,6]C[5,6,6]C[5,6]H)(C[5,6]O[5,6]C[6]C)(H)2	C(C[5,6]O[5,6]C[5]C[6])(H)2(I)	C[5,6](O[5,6]C[5,6,6])(C[5]C[5,6]HH)(C[6]C[5,6]HO)(CHHI){1|H<1>,1|O<2>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[5,6]H)(C[5,6]O[5,6]C[6]C)(H)2{2|H<1>,2|O<2>,4|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(H)2(I)	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:1:1:	4:2:1:1:	O[5,6]-2:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-2:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CC)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(CCHH){1|C<2>,1|O<2>,4|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(CC)(H)2	114.3890	0.000	1	114.3890	0.000	1	114.3890	0.000	1	113.2930	2.402	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:1:1:	4:2:1:1:	O[5,6]-2:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](O[5,6]C[5,6,6])(C[6]C[5,6]BrH)(C[5]C[5,6]HH)(CHHO)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5,6]O[5,6]C[6]C)(H)2	C(C[5,6]O[5,6]C[5]C[6])(OSi)(H)2	C[5,6](O[5,6]C[5,6,6])(C[6]C[5,6]BrH)(C[5]C[5,6]HH)(CHHO){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]H)(C[5,6]O[5,6]C[6]C)(H)2{1|Br<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(OSi)(H)2	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	113.2930	2.402	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:2:1:	4:1:1:1:	O[5,6]-2:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[3x5,6])(C[5]C[5,5]HO)(C[6]C[6]CH)(CH3)	C[5](C[5,5]C[3x5,6]C[5]C)(C[5,6]O[5,6]C[6]C)(OH)(H)	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](O[5,6]C[3x5,6])(C[5]C[5,5]HO)(C[6]C[6]CH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[3x5,6]C[5]C)(C[5,6]O[5,6]C[6]C)(OH)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	110.8535	0.612	2	110.8535	0.374	2	110.8535	0.374	2	112.8166	4.112	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:2:1:	4:1:1:1:	O[5,6]-2:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(OH)(H)	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	112.8166	4.112	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:2:1:	4:1:1:1:	O[5,6]-2:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[6]C[6]BrH)(C[5]C[5]HO)(CH3)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(OC)(H)	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](O[5,6]C[5,6])(C[6]C[6]BrH)(C[5]C[5]HO)(CH3){1|Br<1>,1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(OC)(H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	113.4500	0.701	2	113.4500	0.492	2	113.4500	0.492	2	112.8166	4.112	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	2:4:4:4:	4:4:4:1:	4:1:1:1:	O[5,6]-2:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:Si-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]SiH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(SiC3)(H)	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](O[5,6]C[5,6])(C[5]C[5]SiH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(SiC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	114.5850	1.015	2	114.5850	1.031	2	114.5850	1.031	2	114.5850	1.031	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3)	C[5](C[5,6]C[5,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(OH)(H)	C(C[5,6]C[5,6]N[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3){1|C<4>,1|O<1>,5|C<3>}	C[5](C[5,6]C[5,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,5|C<3>}	C(C[5,6]C[5,6]N[5,6]C[5])(H)3	111.6390	0.000	1	111.8215	0.067	2	111.8215	0.067	2	111.8215	0.067	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6a]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3)	C[5](C[5,6]C[5,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(OH)(H)	C(C[5,6]C[5,6]N[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3){1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,6]C[5,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(OH)(H){1|H<1>,5|C<3>}	C(C[5,6]C[5,6]N[5,6]C[5])(H)3	112.0040	0.000	1	111.8215	0.067	2	111.8215	0.067	2	111.8215	0.067	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:3:4:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	114.4490	0.000	1	111.6135	16.080	2	111.6135	16.080	2	111.6135	16.080	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:3:4:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	108.7780	0.000	1	111.6135	16.080	2	111.6135	16.080	2	111.6135	16.080	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:3:4:1:	4:2:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CHHO)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(OH)(H)2	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CHHO){1|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(OH)(H)2	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(CH3){2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5]HH)(H)2{2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	109.3695	0.353	2	109.3695	0.125	2	110.9193	1.193	7	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[6]S[5])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]S[5]HH)(H)2	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[6]S[5])(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,2|O<1>,4|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]S[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|O<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	111.4865	0.507	2	111.4865	0.257	2	110.9193	1.193	7	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){4|C<3>,5|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	111.5743	0.143	3	111.5743	0.020	3	110.9193	1.193	7	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[6,6a]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[6,6a]N[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5,6]C[6,6a]N[5,6]C[5])(H)3	111.3553	0.368	3	111.3553	0.136	3	111.3553	0.136	3	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|N<3>,2|O<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	111.7970	0.000	1	111.7970	0.000	1	111.7970	0.000	1	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]N[6])(H)3	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5,6]N[5,6]C[5]N[6])(H)3	113.9950	0.000	1	113.9950	0.000	1	112.7130	3.287	2	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6,6a]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]N[6])(H)3	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6,6a]C)(C[5]C[5]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]N[5,6]C[5]N[6])(H)3	111.4310	0.000	1	111.4310	0.000	1	112.7130	3.287	2	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,6]N[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5a,6]N[5,6]C[5])(H)3	C[5,6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,6]N[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2{1|O<1>,3|C<3>}	C(C[5,6]N[5a,6]N[5,6]C[5])(H)3	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	111.4842	1.421	15	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:1:1:	4:4:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CCHH)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5a,6]N[5,6]C[5])(CCHH)(H)2	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CCHH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(CCHH)(H)2	113.4510	0.000	1	113.4510	0.000	1	113.4510	0.000	1	113.4510	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:2:2:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[3]-4:O[5]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[3]O[5]O)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[3]C[3]O[3]C)(O[5]C[5])(OSi)	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[3]O[5]O)(CH3){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[3]C[3]O[3]C)(O[5]C[5])(OSi){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	114.1200	0.000	1	114.1200	0.000	1	114.1200	0.000	1	114.1200	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:4:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	112.7280	0.000	1	112.7280	0.000	1	112.4515	0.153	2	111.6913	1.810	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:4:1:	4:1:1:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(H)3	112.1750	0.000	1	112.1750	0.000	1	112.4515	0.153	2	111.6913	1.810	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:3:4:4:	4:4:4:1:	4:1:1:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(CH3)	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H)	C(C[5,6]N[5,6]C[5]N[6])(H)3	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C(C[5,6]N[5,6]C[5]N[6])(H)3	110.1710	0.000	1	110.1710	0.000	1	110.1710	0.000	1	111.6913	1.810	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:2:4:	3:4:4:4:	4:1:1:1:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2	C(C[5,6]N[5,6]C[5]O[6])(H)3	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2{1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]N[5,6]C[5]O[6])(H)3	117.0585	0.145	2	117.0585	0.021	2	116.3977	1.321	3	116.3977	1.321	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:2:4:	3:4:4:4:	4:1:1:1:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2	C(C[5,6]N[5,6]C[5]O[6])(H)3	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6])(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]N[5,6]C[5]O[6])(H)3	115.0760	0.000	1	115.0760	0.000	1	116.3977	1.321	3	116.3977	1.321	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(O[6]C[6])(CH3){1|O<2>,2|C<3>,2|O<1>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]O)(H)2{1|O<2>,2|C<3>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(CH3){2|C<4>,2|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HO)(H)2{1|H<1>,2|C<4>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	112.7160	0.000	1	112.7160	0.000	1	112.7160	0.000	1	113.6005	1.565	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]N[5,6]O[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]O[6])(H)3	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(O[6]C[6])(CH3){2|C<3>,2|H<1>,2|O<1>}	C[5](C[5,6]N[5,6]O[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	C(C[5,6]N[5,6]C[5]O[6])(H)3	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	113.6005	1.565	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:2:4:	4:4:1:1:	4:3:1:1:	C[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(CCHH)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(CCHH){1|C<4>,1|O<1>,5|H<1>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	3:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]C[6a]C[6])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]C[6a]C[6])(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|H<1>,5|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2560	0.000	1	108.2560	0.000	1	108.2560	0.000	1	108.2560	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6,6a]N[6]C)(O[5]C[5,6a])(H)2	C(C[5,6]C[5,6,6a]C[5]N[6])(H)3	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]H)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5,6]C[5,6,6a]N[6]C)(O[5]C[5,6a])(H)2{1|H<1>,3|C<3>}	C(C[5,6]C[5,6,6a]C[5]N[6])(H)3	109.9357	0.695	3	109.9357	0.483	3	110.9286	2.093	5	111.0003	1.705	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6,6a]N[6]C)(O[5]C[5,6a])(H)2	C(C[5,6]C[5,6,6a]C[5]N[6])(H)3	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(N[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5,6]C[5,6,6a]N[6]C)(O[5]C[5,6a])(H)2{1|O<2>,3|C<3>}	C(C[5,6]C[5,6,6a]C[5]N[6])(H)3	112.4180	0.102	2	112.4180	0.010	2	110.9286	2.093	5	111.0003	1.705	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:S[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]S[5]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(S[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]S[5]HH)(C[6]N[6]O)(CH3){1|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(S[5]C[5])(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3590	0.000	1	111.3590	0.000	1	111.3590	0.000	1	111.0003	1.705	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]C[6,6a]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[6])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]C[6,6a]O)(CH3){1|O<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5,6]C[6])(H)2{1|Br<1>,1|O<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0800	0.000	1	112.0800	0.000	1	112.0800	0.000	1	112.0800	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:3:2:3:	4:1:1:1:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[6a]-3:N[5]-2:C-3:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(N[5,6]C[5]C[6])(CF3)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5])(COO)	C(C[5,6]C[6,6a]N[5,6]C[5])(F)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(N[5,6]C[5]C[6])(CF3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5])(COO){3|H<1>,5|C<3>}	C(C[5,6]C[6,6a]N[5,6]C[5])(F)3	114.1660	0.822	2	114.1660	0.675	2	114.1660	0.675	2	114.1660	0.675	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:3:3:1:	4:1:1:1:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]N[6])(CH3)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(C[5]C[5]H)(H)	C(C[5,6]C[6,6a]N[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]N[6])(CH3){2|H<1>,6|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(C[5]C[5]H)(H){1|N<2>,2|H<1>,5|C<3>}	C(C[5,6]C[6,6a]N[5,6]C[5])(H)3	108.9130	0.000	1	108.9130	0.000	1	108.9130	0.000	1	108.9130	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:3:4:1:	4:1:1:1:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]S[6])(CF3)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[6,6a]N[5,6]C[5])(F)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]S[6])(CF3){1|O<2>,3|H<1>,3|O<1>,4|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C(C[5,6]C[6,6a]N[5,6]C[5])(F)3	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:3:4:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]C)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]C)(CCHH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]2)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3){1|C<4>,5|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]2)(H)2{1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0170	0.576	2	113.1730	1.293	4	111.8374	2.600	8	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]2)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3){1|S<4>,2|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]2)(H)2{1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7380	0.000	1	113.1730	1.293	4	111.8374	2.600	8	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]2)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3){1|S<4>,5|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5,6]C[5]C[6]2)(H)2{1|N<3>,2|C<3>,2|C<4>,3|O<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.9200	0.000	1	113.1730	1.293	4	111.8374	2.600	8	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5]C[6]O[6])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(CH3){1|C<4>,1|O<2>,1|S<4>,3|C<3>}	C[5](C[5,6]C[5]C[6]O[6])(C[5,6]C[5,6]C[6]C)(H)2{1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5320	0.000	1	110.5320	0.000	1	111.8374	2.600	8	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5])(C[5]C[5,6]HH)(C[6]C[6]C)(CH3)	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5])(C[5]C[5,6]HH)(C[6]C[6]C)(CH3){1|C<3>,1|H<1>,3|C<4>}	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2{1|H<1>,2|C<3>,6|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4245	0.141	2	110.4917	0.023	3	111.8374	2.600	8	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5])(C[5]C[5,6]HH)(C[6]C[6]C)(CH3)	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5])(C[5]C[5,6]HH)(C[6]C[6]C)(CH3){2|C<3>,3|C<4>}	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2{1|H<1>,2|C<3>,6|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6260	0.000	1	110.4917	0.023	3	111.8374	2.600	8	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]N[6]O)(CH3){1|S<4>,2|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3190	0.000	1	112.3190	0.000	1	112.6207	0.457	3	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CF)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]N[6]O)(CH3){1|F<1>,1|S<4>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CF)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7715	0.882	2	112.7715	0.778	2	112.6207	0.457	3	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]O[5]HS)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|S<4>,2|C<4>,2|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]O[5]HS)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	110.6970	0.000	1	110.6970	0.000	1	110.6970	0.000	1	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]N[6])(H)3	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C(C[5,6]N[5,6]C[5]N[6])(H)3	113.0640	0.160	2	113.0640	0.026	2	112.6097	0.287	4	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CH3)	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]N[6])(H)3	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(H)2{2|C<3>,3|H<1>}	C(C[5,6]N[5,6]C[5]N[6])(H)3	112.1555	0.095	2	112.1555	0.009	2	112.6097	0.287	4	112.1061	1.623	16	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	111.4650	0.105	2	111.4650	0.011	2	111.4650	0.011	2	111.4650	0.011	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]O)(CC[5]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(H)2	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]O)(CC[5]HH){1|C<3>,1|H<1>,4|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(H)2{2|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(H)2	122.2980	0.000	1	122.2980	0.000	1	122.2980	0.000	1	117.6020	44.105	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|O<1>,3|H<1>,4|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(H)2	112.9060	0.000	1	112.9060	0.000	1	112.9060	0.000	1	117.6020	44.105	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:2:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6]O[5]H)(C[6]N[6]O)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[6]C[6]N[6]C)(O[5]C[5])(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[6]O[5]H)(C[6]N[6]O)(CCHH){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5,6]N[5,6]C[6]C)(C[6]C[6]N[6]C)(O[5]C[5])(H){1|O<1>,2|C<3>,2|N<2>,2|O<2>}	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	106.5685	0.547	2	106.5685	0.299	2	106.5685	0.299	2	106.5685	0.299	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]2H)(C[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(C[5]C[5]O[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]2H)(C[6]C[6]C)(CH3){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(C[5]C[5]O[5])(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.8890	0.000	1	115.8890	0.000	1	115.8890	0.000	1	115.6305	0.134	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H)	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CH3){1|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	115.3720	0.000	1	115.3720	0.000	1	115.3720	0.000	1	115.6305	0.134	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:3:4:	4:4:3:1:	4:4:1:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H)	C(C[5,6]N[5,6]C[5]C[6])(CH3)(H)2	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CCHH){1|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,6]N[5,6]C[5]C[6])(CH3)(H)2	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	109.5300	0.000	1	109.5300	0.000	1	110.0770	0.598	2	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]O[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]O[5]HH)(C[6]C[6]HO)(CH3){2|H<1>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.6240	0.000	1	110.6240	0.000	1	110.0770	0.598	2	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|H<1>,1|O<2>,4|C<4>}	C[5](C[5,6]C[5,6]2C)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	112.5260	0.000	1	112.5260	0.000	1	112.5770	0.005	2	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HH)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]2C)(O[5]C[5,6])(H)2{1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	112.6280	0.000	1	112.6280	0.000	1	112.5770	0.005	2	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4625	0.059	2	109.4625	0.003	2	110.7663	2.841	6	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]N[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]N[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]N[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]N[5])(H)2{2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3610	0.000	1	111.3610	0.000	1	110.7663	2.841	6	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O)(C[5]O[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]O)(C[5]O[5]HH)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6060	0.000	1	113.6060	0.000	1	110.7663	2.841	6	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3430	0.000	1	109.3430	0.000	1	110.7663	2.841	6	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]N[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]N[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]N[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]N[5])(H)2{2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3630	0.000	1	111.3630	0.000	1	110.7663	2.841	6	110.9906	2.423	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](N[5,6]C[5,6]H)(C[5]O[5]HH)(C[6]O[6]HH)(CHHO)	C[5](C[5,6]N[5,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]N[5,6]C[5]C[6])(OH)(H)2	C[5,6](N[5,6]C[5,6]H)(C[5]O[5]HH)(C[6]O[6]HH)(CHHO){1|C<3>,1|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OH)(H)2	115.8950	0.000	1	115.8950	0.000	1	115.8950	0.000	1	115.8950	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:2:1:	4:1:1:1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]O[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(OH)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]O[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(OH)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	107.3530	0.000	1	107.3530	0.000	1	107.3530	0.000	1	111.0715	27.654	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:2:2:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HO)(CH3)	C[5](C[5,6]C[5,6]2C)(O[5]C[5,6])(OC)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5,6]ClC)(C[5]O[5]HO)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]2C)(O[5]C[5,6])(OC)(H){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	114.7900	0.000	1	114.7900	0.000	1	114.7900	0.000	1	111.0715	27.654	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6a]C[6]C)(C[5]C[5,6a]O)(H)2	C(C[5,6]C[5,6,6a]C[5]C[6])(H)3	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|H<1>,1|O<1>,3|C<3>}	C[5](C[5,6]C[5,6,6a]C[6]C)(C[5]C[5,6a]O)(H)2{2|H<1>,3|C<3>}	C(C[5,6]C[5,6,6a]C[5]C[6])(H)3	110.4370	0.008	2	110.4370	0.000	2	110.4370	0.000	2	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CO)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{1|O<2>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0370	0.000	1	110.0370	0.000	1	109.8237	0.758	6	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2445	0.293	2	110.0252	0.847	4	109.8237	0.758	6	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|Si<4>,1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8060	0.127	2	110.0252	0.847	4	109.8237	0.758	6	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8040	0.000	1	108.8040	0.000	1	109.8237	0.758	6	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[6]C[3,6]HH)(C[5]N[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[6]C[3,6]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,4|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2495	0.527	2	110.2495	0.278	2	110.2495	0.278	2	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.2410	0.000	1	108.2410	0.000	1	108.2410	0.000	1	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5,6]N)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]C)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5,6]N)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]C)(H)2{1|N<3>,2|C<4>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	114.6100	0.000	2	114.6100	0.000	2	114.6100	0.000	2	110.5982	3.809	13	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:1:1:	4:2:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CHHO){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	109.5550	0.000	1	109.5550	0.000	1	109.5550	0.000	1	109.5550	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(OH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1990	0.000	1	112.1990	0.000	1	112.1990	0.000	1	109.3365	16.388	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:2:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(OH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(OH)(H){1|C<3>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.4740	0.000	1	106.4740	0.000	1	106.4740	0.000	1	109.3365	16.388	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7500	0.851	2	111.7500	0.725	2	111.7500	0.725	2	110.2083	7.493	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.1250	0.000	1	107.1250	0.000	1	107.1250	0.000	1	110.2083	7.493	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(COO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(COO)(OC){2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.9505	0.098	2	107.9505	0.010	2	107.9505	0.010	2	107.9505	0.010	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6540	0.000	1	108.6540	0.000	1	108.5305	0.031	2	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.4070	0.000	1	108.4070	0.000	1	108.5305	0.031	2	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2210	0.000	1	109.9983	0.041	3	110.3056	1.040	10	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8870	0.085	2	109.9983	0.041	3	110.3056	1.040	10	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,3|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7510	0.000	1	112.7510	0.000	1	110.3056	1.040	10	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6,6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6,6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7410	0.000	1	110.7410	0.000	1	110.3056	1.040	10	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0460	0.000	1	109.9138	0.515	5	110.3056	1.040	10	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6308	0.391	4	109.9138	0.515	5	110.3056	1.040	10	110.0097	1.331	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6])(C[5]C[5]HH)(C[6]O[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6])(C[5]C[5]HH)(C[6]O[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.6360	0.631	2	111.6360	0.398	2	111.3678	0.300	4	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6])(C[5]C[5]HH)(C[6]O[6]HO)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6])(C[5]C[5]HH)(C[6]O[6]HO)(CH3){1|O<2>,5|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,3|O<2>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.7730	0.000	1	110.7730	0.000	1	111.3678	0.300	4	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]C[5]HH)(C[6]N[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[5]C[5]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.4260	0.000	1	111.4260	0.000	1	111.3678	0.300	4	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6a]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6a]C[6]C)(C[5]C[5,6a]C[6a]H)(H)2	C(C[5,6]C[5,6,6a]C[5]C[6])(H)3	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5,6,6a]C[6]C)(C[5]C[5,6a]C[6a]H)(H)2{1|C<4>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6,6a]C[5]C[6])(H)3	110.8340	0.000	1	110.8340	0.000	1	110.8340	0.000	1	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5])(C[5]C[5,6]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5])(C[5]C[5,6]HH)(C[6]C[6]CH)(CH3){1|H<1>,2|C<3>,3|C<4>}	C[5](C[5,6]C[6,6]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2{1|C<3>,2|H<1>,7|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8730	0.000	1	110.8730	0.000	1	110.8730	0.000	1	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.9120	0.000	1	110.9120	0.000	1	111.0327	0.873	6	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0110	0.000	1	110.0110	0.000	1	111.0327	0.873	6	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4450	0.000	1	111.5965	2.652	2	111.0327	0.873	6	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]HH)(CH3){1|S<4>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.7480	0.000	1	111.5965	2.652	2	111.0327	0.873	6	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.9420	0.000	1	110.9420	0.000	1	111.0327	0.873	6	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.1380	0.000	1	111.1380	0.000	1	111.0327	0.873	6	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5a,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5a,6]C[5,6]C[5])(H)3	C[5,6](C[5a,6]N[5a,6]N[5a])(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C(C[5,6]C[5a,6]C[5,6]C[5])(H)3	112.1555	0.436	2	112.1555	0.190	2	112.1555	0.190	2	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]O[6]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6])(C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CH3){2|O<2>,4|H<1>,5|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]O[6]H)(H)2{1|C<3>,1|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.7080	0.000	1	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.3965	1.100	2	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.0185	0.470	2	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.0850	0.000	1	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.9420	0.000	1	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.7730	0.000	1	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.4490	0.000	1	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.9464	0.475	19	106.9917	0.322	28	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.9033	0.516	3	106.9033	0.266	3	106.9832	0.309	31	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:F-1:F-1:F-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CF3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(F)3	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CF3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(F)3	109.6220	0.000	1	109.6220	0.000	1	109.6220	0.000	1	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]CC)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,3|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	110.9270	0.000	1	110.9270	0.000	1	112.4070	1.615	7	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5,6]N)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5,6]N)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|N<3>,2|C<3>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	113.4680	0.000	3	113.4680	0.000	3	112.4070	1.615	7	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	112.9750	0.000	1	112.9750	0.000	1	112.4070	1.615	7	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HN)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HN)(CH3){2|C<3>,6|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	112.0530	0.000	1	112.0530	0.000	1	112.4070	1.615	7	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	110.4900	0.000	1	110.4900	0.000	1	112.4070	1.615	7	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[6]C[5,6]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(H)3	C[5,6](N[5,6]C[6,6a]C[5])(C[6]C[5,6]HH)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(H)3	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5a,6]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]CC)(C[5]C[5]HH)(CH3)	C[5](C[5,6]N[5a,6]C[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]N[5a,6]C[5,6]C[5])(H)3	C[5,6](N[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,6]N[5a,6]C[5,6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C(C[5,6]N[5a,6]C[5,6]C[5])(H)3	114.6235	0.375	2	114.6235	0.141	2	114.6235	0.141	2	109.0625	6.509	58	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CCHH){1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC)(H)2	110.5140	0.378	2	110.5140	0.143	2	110.5140	0.143	2	109.8423	1.941	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]C[6]CC)(CHHO)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(OC)(H)2	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]C[6]CC)(CHHO){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|C<2>,2|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OC)(H)2	109.5065	1.654	4	109.5065	2.736	4	109.5065	2.736	4	109.8423	1.941	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	111.2590	0.000	1	111.2590	0.000	1	111.2590	0.000	1	110.9733	0.213	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CC[6]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[3]O[5]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[3,6]C[6])(H)2	C[5,6](C[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CC[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[3]O[5]C)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[3,6]C[6])(H)2	111.2200	0.000	1	111.2200	0.000	1	111.2200	0.000	1	110.9733	0.213	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(CCHH)	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5]N[5]HH)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(CCHH){1|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5]N[5]HH)(H)2{1|C<2>,1|C<4>,3|C<3>}	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	110.4410	0.000	1	110.4410	0.000	1	110.4410	0.000	1	110.9733	0.213	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	112.5915	0.052	2	112.5915	0.003	2	112.5915	0.003	2	112.5915	0.003	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3703	0.740	3	110.3703	0.548	3	110.3703	0.548	3	110.7188	0.851	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	110.7188	0.851	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[6]H)(CH3)	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5]ClH)(N[6]C[6]2)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[6]H)(CH3){1|Cl<1>,2|C<3>,3|C<4>,6|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5]ClH)(N[6]C[6]2)(H){2|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[6,6a]C[5,6]C[5])(H)3	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	116.1550	0.000	1	116.1550	0.000	1	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2450	0.000	1	111.0412	0.280	9	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7380	0.000	1	111.0412	0.280	9	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8680	0.000	1	111.0412	0.280	9	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0538	0.318	4	111.0412	0.280	9	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8340	0.000	1	111.0412	0.280	9	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4710	0.000	1	111.0412	0.280	9	111.5526	2.864	10	111.5526	2.864	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	3:4:4:4:	4:4:4:1:	4:3:2:1:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CCHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CCHO){2|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:2:4:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5,6]-2:O[6]-2:C-4:	C[5a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[5a]N[5]H)(O[5,6]C[5,6])(O[6]C[6,6a])(CH3)	C[5](C[5a]C[5a,6a]C[5a])(C[5,6]O[5,6]O[6]C)(N[5]C[5,6]S)(H)	C(C[5,6]O[5,6]C[5]O[6])(H)3	C[5,6](C[5]C[5a]N[5]H)(O[5,6]C[5,6])(O[6]C[6,6a])(CH3){1|H<1>,1|S<4>,4|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5,6]O[5,6]O[6]C)(N[5]C[5,6]S)(H){1|N<3>,2|H<1>,4|C<3>}	C(C[5,6]O[5,6]C[5]O[6])(H)3	116.9000	0.000	1	116.9000	0.000	1	116.9000	0.000	1	116.9000	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[4,5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[4,5,6]C[4,5]C[4,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[4,5,6]O[6]C)(C[5]C[4,5]HH)(H)2	C(C[5,6]C[4,5,6]C[5]O[6])(H)3	C[5,6](C[4,5,6]C[4,5]C[4,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6]C[4,5,6]O[6]C)(C[5]C[4,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[4,5,6]C[5]O[6])(H)3	112.3393	0.607	6	112.3393	0.368	6	112.3393	0.368	6	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]O[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]O[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5](C[5,6]C[5,5,6]O[6]C)(C[5]C[5,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5]O[6])(H)3	112.3470	0.000	1	112.3470	0.000	1	112.3470	0.000	1	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6,6]O[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5](C[5,6]C[5,6,6]O[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	112.6475	0.978	2	112.6475	0.956	2	112.6475	0.956	2	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3)	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6]O[5,6]C)(H)2	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6]O[5,6]C)(H)2{1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	114.6740	0.000	1	113.7580	1.678	2	113.7580	1.678	2	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3)	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6]O[5,6]C)(H)2	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,5,6])(C[5]C[5,5]HH)(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6]O[5,6]C)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	112.8420	0.000	1	113.7580	1.678	2	113.7580	1.678	2	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[3,5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(H)2{1|H<1>,4|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	113.3400	0.000	1	113.3400	0.000	1	113.8768	0.224	4	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	114.3800	0.000	1	114.0557	0.144	3	113.8768	0.224	4	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(H)2{1|H<1>,4|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	113.8935	0.361	2	114.0557	0.144	3	113.8768	0.224	4	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	115.2540	0.054	2	114.2083	3.282	3	114.2083	3.282	3	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:O[6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(C[5]C[5]HH)(CH3){3|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	112.1170	0.000	1	114.2083	3.282	3	114.2083	3.282	3	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5,6]-2:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[3,5]HH)(O[5,6]C[5,6])(C[6]C[6]HH)(CH3)	C[5](C[3,5]C[5,6]C[3]O[3])(C[5,6]O[5,6]C[6]C)(H)2	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[3,5]HH)(O[5,6]C[5,6])(C[6]C[6]HH)(CH3){1|O<2>,2|H<1>,3|C<4>}	C[5](C[3,5]C[5,6]C[3]O[3])(C[5,6]O[5,6]C[6]C)(H)2{3|C<4>,4|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	114.6360	0.000	1	114.6360	0.000	1	114.6360	0.000	1	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5,6]-2:C[6]-4:C-4:	C[4x5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[4x5,6,6]HH)(O[5,6]C[4x5,3x6])(C[6]C[6]HH)(CH3)	C[5](C[4x5,6,6]C[3x5,3x6]C[4x5,3x6]C[5,5])(C[5,6]O[5,6]C[6]C)(H)2	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[4x5,6,6]HH)(O[5,6]C[4x5,3x6])(C[6]C[6]HH)(CH3){1|C<3>,2|H<1>,3|C<4>}	C[5](C[4x5,6,6]C[3x5,3x6]C[4x5,3x6]C[5,5])(C[5,6]O[5,6]C[6]C)(H)2{1|O<1>,3|H<1>,6|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	114.8170	0.000	1	114.8170	0.000	1	114.8170	0.000	1	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[6,6]O[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[6,6]O[5,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){1|S<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[6,6]O[5,6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|S<2>,3|C<4>}	C(C[5,6]C[6,6]O[5,6]C[5])(H)3	113.4610	0.000	1	113.4610	0.000	1	113.4610	0.000	1	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6]C[6,6]HH)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](C[6]C[6,6]HH)(O[5,6]C[5,6])(C[5]C[5]HH)(CH3){2|C<4>,4|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{2|C<4>,3|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	114.6950	0.451	2	114.6950	0.204	2	114.6950	0.204	2	113.4622	1.402	23	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:4:1:	C[3,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[3,6]C[3,5,6]O[3]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C[5](C[5,6]C[3,6]O[5,6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[3,6]O[5,6]C[5])(CH3)2(H)	C[5,6](C[3,6]C[3,5,6]O[3]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){2|H<1>,3|C<4>}	C[5](C[5,6]C[3,6]O[5,6]C)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[3,6]O[5,6]C[5])(CH3)2(H)	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	114.1620	0.216	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:4:1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	113.5280	0.000	1	113.5280	0.000	1	114.2250	0.261	4	114.1620	0.216	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:4:1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	114.2380	0.000	1	114.4573	0.068	3	114.2250	0.261	4	114.1620	0.216	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:4:1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){3|C<4>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	114.5670	0.252	2	114.4573	0.068	3	114.2250	0.261	4	114.1620	0.216	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(OC)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]HO)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(OC)(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	110.8150	0.000	1	110.8150	0.000	1	110.8150	0.000	1	110.8150	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(CCO)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3){4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(CCO)(H){1|H<1>,4|C<4>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	117.7220	0.000	1	117.7220	0.000	1	115.1805	12.918	2	115.1805	12.918	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5,6]-2:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(COO)(H)	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]O[5,6]C[5])(H)3	112.6390	0.000	1	112.6390	0.000	1	115.1805	12.918	2	115.1805	12.918	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:2:4:4:	4:4:3:1:	4:4:4:1:	C[5]-4:O[5,6]-2:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]HH)(CCCH)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H)	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]HH)(CCCH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5,6]-3:N[6]-2:C-4:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(N[6]N[6])(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(N[6]N[6])(CH3){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	117.7205	0.373	2	117.7205	0.139	2	117.7205	0.139	2	116.3193	5.959	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[6]-3:O[5,6]-2:C-4:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[6a]C[5]H)(C[6]C[5a,6]O)(O[5,6]C[5,6])(CH3)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	C(C[5,6]O[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[6a]C[5]H)(C[6]C[5a,6]O)(O[5,6]C[5,6])(CH3){1|O<2>,3|C<3>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|O<1>,3|H<1>,4|C<3>}	C(C[5,6]O[5,6]C[5]C[6])(H)3	113.5170	0.000	1	113.5170	0.000	1	113.5170	0.000	1	116.3193	5.959	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:3:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5,6]-3:N[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(N[6]N[6]C)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(N[6]N[6]C)(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,2|H<1>,2|N<2>,4|C<3>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.7295	0.054	2	114.7295	0.003	2	114.7295	0.003	2	114.7295	0.003	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6])(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6])(C[5]O[5]HH)(CH3){1|O<1>,3|H<1>,5|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	110.4060	0.000	1	110.4060	0.000	1	110.4060	0.000	1	110.1235	0.160	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]N[5])(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]N[5])(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]N[5])(C[5]O[5]HH)(CH3){1|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]N[5])(H)2{1|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	109.8410	0.000	1	109.8410	0.000	1	109.8410	0.000	1	110.1235	0.160	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	111.0160	0.000	1	111.0160	0.000	1	111.0160	0.000	1	110.1870	1.374	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2{5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	109.3580	0.000	1	109.3580	0.000	1	109.3580	0.000	1	110.1870	1.374	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])(C[6]C[5a,6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])(C[6]C[5a,6]HH)(CH3){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|O<1>,1|O<2>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5040	0.000	1	112.5040	0.000	1	111.4827	1.299	9	111.4827	1.299	9	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4790	1.180	7	111.3550	1.317	8	111.4827	1.299	9	111.4827	1.299	9	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[5a]O[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4870	0.000	1	111.3550	1.317	8	111.4827	1.299	9	111.4827	1.299	9	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[5a]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[5a]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HO)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,3|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	111.0450	0.848	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5,6]-3:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6960	0.000	1	111.6960	0.000	1	111.6960	0.000	1	111.0450	0.848	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:3:4:3:	4:1:1:1:	C[5,6,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6]C[6,6]C[6])(C[5]C[5]CC)(CH3)	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5,6]C[5,6,6]C[6,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6]C[6,6]C[6])(C[5]C[5]CC)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[6,6]C[5])(H)3	115.5830	0.000	1	115.5830	0.000	1	115.5830	0.000	1	115.5830	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3){4|C<4>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{1|C<3>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	108.4900	0.000	1	108.4900	0.000	1	108.4945	0.000	2	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[6,6]C[6,6]C[6])(C[5]C[5]HH)(CH3){5|C<4>,5|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	108.4990	0.000	1	108.4990	0.000	1	108.4945	0.000	2	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[6,6a]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6,6a]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[6,6a]C[5])(H)3	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(CH3){1|C<4>,4|C<3>,7|H<1>}	C[5](C[5,6]C[5,5,6]C[6,6a]C)(C[5]C[5,5]HH)(H)2{2|C<4>,3|C<3>}	C(C[5,6]C[5,5,6]C[6,6a]C[5])(H)3	108.7100	0.000	1	108.7100	0.000	1	108.7100	0.000	1	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[3,6]O)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[3,6]O)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.2635	0.491	2	112.2635	0.242	2	112.2635	0.242	2	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]O[5,6]C[5]H)(C[5,6]C[5,6]O)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,6]C[6a]H)(C[5,6]C[5,6]2C)(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]O[5,6]C[5]H)(C[5,6]C[5,6]O)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]C[6a]H)(C[5,6]C[5,6]2C)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	116.7430	0.000	1	116.7430	0.000	1	116.7430	0.000	1	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]O[6]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6]C[6]C)(C[6,6]C[6,6]C[6])(C[5]C[5,6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]O[6]H)(H)2{1|C<3>,1|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.9200	0.000	1	106.9200	0.000	1	106.9200	0.000	1	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]O[6]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(CH3){1|O<2>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6]C[5,6]O[6]H)(H)2{6|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.5350	0.000	1	108.5350	0.000	1	108.5350	0.000	1	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	109.5150	0.000	1	109.5150	0.000	1	108.2518	0.724	4	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){5|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.9970	0.000	1	107.8495	0.044	2	108.2518	0.724	4	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){5|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.7020	0.000	1	107.8495	0.044	2	108.2518	0.724	4	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.7930	0.000	1	107.7930	0.000	1	108.2518	0.724	4	109.6193	7.859	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]O)(C[5]C[5]HH)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]O)(C[5]C[5]HH)(CCHH){4|C<4>,4|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2{1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	108.0490	0.000	2	108.0490	0.000	2	108.0490	0.000	2	108.0490	0.000	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6])(C[5]C[5]HO)(CH3){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(OH)(H){2|C<3>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.6110	0.000	1	108.6110	0.000	1	108.6110	0.000	1	108.6110	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:2:1:1:	4:2:1:1:	C[5,6,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]O[5]HH)(O[6]C[6])(CHHO)	C[5](C[5,6]C[5,6,6]O[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6,6]C[5]O[6])(OH)(H)2	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]O[5]HH)(O[6]C[6])(CHHO){1|O<1>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6,6]O[6]C)(O[5]C[5])(H)2{1|O<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[5]O[6])(OH)(H)2	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	110.1320	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]C[5,6,6]O[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(O[6]C[6])(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|O<1>}	C[5](C[5,6]C[5,6,6]O[6]C)(C[5]O[5]O)(H)2{1|C<4>,2|C<3>}	C(C[5,6]C[5,6,6]C[5]O[6])(H)3	116.1630	0.000	1	116.1630	0.000	1	116.1630	0.000	1	115.3017	4.726	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[6a]C[5])(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3){1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[6a]C[5])(H)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	116.9130	0.000	1	116.9130	0.000	1	114.8710	8.340	2	115.3017	4.726	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[6a]C[5])(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(O[6]N[6])(CH3){2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[6a]C[5])(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	112.8290	0.000	1	112.8290	0.000	1	114.8710	8.340	2	115.3017	4.726	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:3:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:O-2:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO)	C[5](C[5,6]C[5,6]O[6]C)(C[5]O[5]O)(CH3)(H)	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]O[5]O)(CH3)(H){1|H<1>,2|C<4>}	C(C[5,6]C[5,6]C[5]O[6])(C[6]C[6]2H)(OH)(H)	113.4360	0.000	1	113.4360	0.000	1	113.4360	0.000	1	113.4360	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]O)(C[5]C[5]HH)(O[6]C[6])(CH3)	C[5](C[5,6]C[5,5,6,6]O[6]C)(C[5]C[5,5,6]HH)(H)2	C(C[5,6]C[5,5,6,6]C[5]O[6])(H)3	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]O)(C[5]C[5]HH)(O[6]C[6])(CH3){1|O<2>,3|H<1>,5|C<4>}	C[5](C[5,6]C[5,5,6,6]O[6]C)(C[5]C[5,5,6]HH)(H)2{2|O<2>,3|C<4>}	C(C[5,6]C[5,5,6,6]C[5]O[6])(H)3	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	113.3600	14.483	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(O[6]C[6,6])(CH3)	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]O[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(O[6]C[6,6])(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]O[6])(H)3	116.0510	0.000	1	116.0510	0.000	1	116.0510	0.000	1	113.3600	14.483	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:O[6]-2:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HO)(O[6]C[6])(CH3)	C[5](C[5,6]C[3,5,6]O[6]C)(C[5]C[3,5]HH)(OH)(H)	C(C[5,6]C[3,5,6]C[5]O[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6]O[3])(C[5]C[5]HO)(O[6]C[6])(CH3){1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[3,5,6]O[6]C)(C[5]C[3,5]HH)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5,6]C[3,5,6]C[5]O[6])(H)3	111.2585	0.605	2	111.2585	0.366	2	111.2585	0.366	2	111.2585	0.366	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]HH)(C[6]N[6]O)(CH3){1|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.7940	0.420	2	108.7940	0.176	2	110.3767	7.603	3	110.3767	7.603	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6]O)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6]O)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.5420	0.000	1	113.5420	0.000	1	110.3767	7.603	3	110.3767	7.603	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	107.4405	0.248	2	107.4405	0.062	2	107.4405	0.062	2	109.1242	3.260	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:N[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]O)(CH3){1|S<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5])(H)2{1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5430	0.000	1	109.5430	0.000	1	109.5430	0.000	1	109.1242	3.260	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]H)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4180	0.000	1	109.4180	0.000	1	110.5985	2.787	2	109.1242	3.260	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]O)(CH3){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|H<1>,2|C<4>,2|O<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7790	0.000	1	111.7790	0.000	1	110.5985	2.787	2	109.1242	3.260	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5]C[5,6]HH)(C[6]C[6,6a]O)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5,6]C[3,5,6]C[6])(H)2	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5]C[5,6]HH)(C[6]C[6,6a]O)(CH3){1|O<1>,4|C<3>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5,6]C[3,5,6]C[6])(H)2{1|Br<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	110.8173	0.352	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]O)(H)2	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3){1|C<4>,1|O<1>,1|S<4>,2|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]O)(H)2{1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	111.2465	0.076	2	111.2465	0.006	2	111.2465	0.006	2	110.8173	0.352	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3){1|C<3>,1|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{1|C<3>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9930	0.000	1	109.9930	0.000	1	109.9930	0.000	1	110.8173	0.352	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	112.4280	0.000	1	112.4280	0.000	1	112.6093	6.486	3	112.6093	6.486	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|O<1>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	112.7000	3.595	2	112.7000	12.924	2	112.6093	6.486	3	112.6093	6.486	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:2:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[3x5,6]O)(OH)(H)	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	C[5,6](C[3x5,6]C[3x5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,2|O<1>,3|C<4>}	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[3x5,6]O)(OH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	115.1150	0.000	1	115.1150	0.000	1	115.1150	0.000	1	115.1150	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-3:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(N[6]C[6,6a]H)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(N[6]C[6,6a]H)(CH3){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	113.2020	0.000	1	113.2020	0.000	1	113.2020	0.000	1	113.2020	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:3:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]N)(C[5]C[6a]C[5]C)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]O[5]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]N)(C[5]C[6a]C[5]C)(C[6]C[6]H)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]O[5]O)(CCHH){1|N<2>,3|H<1>,4|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6120	0.000	1	109.6120	0.000	1	109.6120	0.000	1	109.6120	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]CH)(C[6]N[6]C)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]O)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]CH)(C[6]N[6]C)(CH3){1|O<1>,1|S<4>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.3860	0.000	1	111.3860	0.000	1	111.3860	0.000	1	111.3270	6.248	7	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4465	0.424	2	109.5595	0.101	4	109.5595	0.101	4	111.3270	6.248	7	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6725	0.267	2	109.5595	0.101	4	109.5595	0.101	4	111.3270	6.248	7	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.8325	0.333	2	114.8325	0.111	2	114.8325	0.111	2	111.3270	6.248	7	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	116.8650	0.595	2	116.8650	0.354	2	116.8650	0.354	2	116.8650	0.354	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]O)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.0010	1.225	2	114.0010	1.500	2	114.0010	1.500	2	114.0010	1.500	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	115.1810	0.000	1	115.1810	0.000	1	115.1810	0.000	1	115.1810	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:3:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.9165	0.325	2	112.9165	0.105	2	112.9165	0.105	2	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5,6,6]HH)(C[6]O[6]O)(CH3)	C[5](C[5,6,6]C[5,5,6]C[6,6]N[6])(C[5,6]C[5,6,6]C[6]C)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5,6,6]HH)(C[6]O[6]O)(CH3){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,5,6]C[6,6]N[6])(C[5,6]C[5,6,6]C[6]C)(H)2{1|C<3>,1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(C[6]C[6]O)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5,6]C[5,6]C[6]C)(H)2{1|O<1>,1|O<2>,7|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.8120	0.000	1	111.8120	0.000	1	111.8120	0.000	1	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8530	0.407	3	112.8530	0.166	3	111.0667	1.906	10	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]H)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8050	0.000	1	109.8050	0.000	1	111.0667	1.906	10	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<4>,2|O<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2935	0.422	2	110.2935	0.178	2	111.0667	1.906	10	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|C<4>,1|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,3|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.1630	0.505	2	111.1630	0.255	2	111.0667	1.906	10	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]O[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]O[6]O)(CH3){2|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3420	0.000	1	109.3420	0.000	1	111.0667	1.906	10	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]O)(C[5]C[5]HH)(C[6]N[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]O)(C[5]C[5]HH)(C[6]N[6]O)(CH3){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2{1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0480	0.000	1	110.0480	0.000	1	111.0667	1.906	10	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|B<3>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	113.6490	0.372	2	113.2655	1.668	13	113.4474	1.665	15	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|B<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	113.4285	1.064	2	113.2655	1.668	13	113.4474	1.665	15	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|N<3>,4|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	113.6768	1.464	5	113.2655	1.668	13	113.4474	1.665	15	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|Ni<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.4810	0.000	1	113.2655	1.668	13	113.4474	1.665	15	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|Pd<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	111.8107	0.759	3	113.2655	1.668	13	113.4474	1.665	15	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(N[6]C[6]H)(CH3){1|N<3>,4|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(H)3	114.6295	0.285	2	114.6295	0.081	2	113.4474	1.665	15	112.4890	2.697	29	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	106.5390	0.000	1	109.5930	18.654	2	111.4030	11.220	4	111.4030	11.220	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)(CHHO){1|C<3>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	112.6470	0.000	1	109.5930	18.654	2	111.4030	11.220	4	111.4030	11.220	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]O)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]O)(CHHO){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	113.2130	1.379	2	113.2130	1.901	2	111.4030	11.220	4	111.4030	11.220	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH){1|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	111.0370	0.000	1	111.0370	0.000	1	112.0200	1.933	2	112.0200	1.933	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	113.0030	0.000	1	113.0030	0.000	1	112.0200	1.933	2	112.0200	1.933	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[3x5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[5,5]CH)(H)2	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(C[5]C[5]HH)(C[6]C[6]O)(CCHH){2|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[5,5]CH)(H)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	112.6846	1.642	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2{1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	112.6500	0.000	2	112.6500	0.000	2	112.6500	0.000	2	112.6846	1.642	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CCHH)	C[5](C[5,6]C[5,5,6]N[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CCHH){1|C<3>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,5,6]N[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	114.1210	0.387	2	114.1210	0.150	2	114.1210	0.150	2	112.6846	1.642	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]C)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]C)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	111.8505	1.329	2	111.8505	1.765	2	111.5040	1.243	3	112.6846	1.642	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]C)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]C)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	110.8110	0.000	1	110.8110	0.000	1	111.5040	1.243	3	112.6846	1.642	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:3:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH){1|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	116.1160	1.711	2	116.1160	2.928	2	116.1160	2.928	2	116.1160	2.928	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HO)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]S[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HO)(C[6]C[6]H)(CH3){1|C<4>,1|O<1>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]S[5]HH)(OH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5125	1.138	2	110.5125	1.294	2	110.5125	1.294	2	110.5125	1.294	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.8240	0.000	1	110.8240	0.000	1	110.8240	0.000	1	115.3635	11.601	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5,6]-3:C-4:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3)	C[5](C[5,6]C[5,6]2C)(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3){2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]2C)(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	118.1610	0.000	1	118.1610	0.000	1	118.1610	0.000	1	115.3635	11.601	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5,6]-3:C-4:	C[5]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3)	C[5](C[5]C[5,6]C[6a]H)(C[5,6]C[5,6]2C)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]O[5,6]C[5]H)(C[5]C[6a]C[5]H)(C[5,6]C[5,6]O)(CH3){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[5,6]C[5,6]2C)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>,5|C<3>}	C(C[5,6]C[5,6]2C[5])(H)3	116.2345	2.203	2	116.2345	4.852	2	116.2345	4.852	2	115.3635	11.601	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,5]-4:C[6a]-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]O)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2N[5])(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]O)(CCHH){1|C<4>,1|H<1>,5|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]2N[5])(C[6a]C[6a]2)(H){1|C<4>,2|O<1>,2|O<2>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	115.2400	1.068	2	115.2400	1.140	2	115.2400	1.140	2	115.2400	1.140	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	112.1813	3.078	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CH)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CH)(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.3640	0.000	1	115.3640	0.000	1	111.9080	2.623	9	112.1813	3.078	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9300	0.000	1	109.9300	0.000	1	111.9080	2.623	9	112.1813	3.078	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.9850	0.000	1	110.9850	0.000	1	111.9080	2.623	9	112.1813	3.078	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3450	0.000	1	111.8155	0.844	6	111.9080	2.623	9	112.1813	3.078	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9096	0.995	5	111.8155	0.844	6	111.9080	2.623	9	112.1813	3.078	10	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6a]C[5]2)(C[5]C[5]CC)(C[6]C[6]H)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CH3)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6,6a]C[5]2)(C[5]C[5]CC)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CH3)2{3|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	114.5345	0.302	2	114.5345	0.091	2	114.5345	0.091	2	114.5345	0.091	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C[6]-4:C-4:	N[5,6,6]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,3x6]C[5,3x6]C[4x6]H)(C[5]N[5,6,6]HH)(C[6]C[6]HH)(CH3)	C[5](N[5,6,6]C[5,3x6]C[3x6])(C[5,6]C[5,3x6]C[6]C)(H)2	C(C[5,6]C[5,3x6]C[5]C[6])(H)3	C[5,6](C[5,3x6]C[5,3x6]C[4x6]H)(C[5]N[5,6,6]HH)(C[6]C[6]HH)(CH3){1|O<2>,3|H<1>,4|C<4>}	C[5](N[5,6,6]C[5,3x6]C[3x6])(C[5,6]C[5,3x6]C[6]C)(H)2{5|C<4>,5|H<1>}	C(C[5,6]C[5,3x6]C[5]C[6])(H)3	110.8310	0.000	1	110.8310	0.000	1	110.8310	0.000	1	111.6175	1.237	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CH3){2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	111.6175	1.237	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	3:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]HH)(C[6]N[6]HH)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]HH)(C[6]N[6]HH)(CCHH){1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|N<3>,1|O<2>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	109.4010	0.000	1	109.4010	0.000	1	109.4010	0.000	1	112.3137	4.951	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	3:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH){2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	113.6635	1.637	2	113.2847	1.770	3	113.2847	1.770	3	112.3137	4.951	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	3:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH){2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	112.5270	0.000	1	113.2847	1.770	3	113.2847	1.770	3	112.3137	4.951	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,6]-4:N-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3){1|N<3>,2|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	109.9190	0.000	1	109.9190	0.000	1	109.9190	0.000	1	109.9190	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,4x6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6])(H)2	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6])(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	110.8953	2.459	3	110.8953	6.046	3	110.8953	6.046	3	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]H)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2{1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	109.2650	0.000	1	109.2650	0.000	1	109.8288	2.706	5	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]O)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[3x5,6]C[5]O[5])(C[5,6]C[5,6]C[5]O)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2{1|O<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	108.2020	0.000	1	108.2020	0.000	1	109.8288	2.706	5	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5,6]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5,6])(H)2{1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	111.5760	0.231	2	111.5760	0.053	2	109.8288	2.706	5	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6]O)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[5,6]C[5]C[6]O)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2{1|O<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(H)3	108.5250	0.000	1	108.5250	0.000	1	109.8288	2.706	5	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(O[5]C[5,5])(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(O[5]C[5,5])(H)2{2|H<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.0470	0.211	2	112.0470	0.044	2	110.5870	6.417	3	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6,6]C[5,5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(O[5]C[5,5])(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6,6]C[5,5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(O[5]C[5,5])(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	107.6670	0.000	1	107.6670	0.000	1	110.5870	6.417	3	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5]O[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[5]O[5]HH)(C[6]C[6]HO)(CH3){3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6,6])(H)2{1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.6360	0.000	1	112.6360	0.000	1	109.4414	2.578	8	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	110.4365	0.381	2	110.4365	0.145	2	109.4414	2.578	8	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CH3){3|H<1>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.4044	0.289	5	108.4044	0.084	5	109.4414	2.578	8	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|Si<4>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.3860	0.000	1	107.9160	0.166	3	107.9160	0.166	3	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[6]C[6]SiH)(C[5]O[5]HH)(CH3){3|H<1>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(H)2{1|Si<4>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	107.6810	0.000	2	107.9160	0.166	3	107.9160	0.166	3	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]O)(C[5,6]C[6,6]C[5]O)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]O)(C[5,6]C[6,6]C[5]O)(C[5]O[5]HH)(CH3){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C[5](C[5,6]C[5,6]2C)(O[5]C[5])(H)2{1|O<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	106.2070	0.000	1	106.2070	0.000	1	106.9530	1.113	2	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]O)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]2C)(O[5]C[5])(H)2{1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	107.6990	0.000	1	107.6990	0.000	1	106.9530	1.113	2	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]N)(C[5]N[5]HH)(C[6]N[6]HH)(CH3){1|S<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5])(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8060	0.000	1	112.8060	0.000	1	112.8060	0.000	1	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1140	0.000	1	112.1140	0.000	1	109.3974	2.074	7	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]HH)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,5|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.4390	0.000	1	107.4390	0.000	1	109.3974	2.074	7	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2458	0.527	5	109.2458	0.278	5	109.3974	2.074	7	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.1420	0.000	1	108.1420	0.000	1	108.1420	0.000	1	109.5002	3.468	33	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]HH)(C[6]N[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]HH)(C[6]N[6]HH)(CCHH){1|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|N<3>,1|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	111.4240	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH)	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH){2|O<1>,3|H<1>,4|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(O[5]C[5])(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	111.6290	0.231	2	111.6290	0.053	2	111.6290	0.053	2	111.6290	0.053	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){3|H<1>,4|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	111.3210	0.000	1	111.3210	0.000	1	110.5622	0.859	5	110.5622	0.859	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	111.0815	0.767	2	110.3725	0.906	4	110.5622	0.859	5	110.5622	0.859	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:H-1:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	109.6635	0.344	2	110.3725	0.906	4	110.5622	0.859	5	110.5622	0.859	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6]HH)(C[5]O[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6]HH)(C[5]O[5]HO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.4110	0.000	1	114.4110	0.000	1	114.1945	0.094	2	114.1945	0.094	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6]HH)(C[5]O[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6]HH)(C[5]O[5]HO)(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9780	0.000	1	113.9780	0.000	1	114.1945	0.094	2	114.1945	0.094	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:O[5]-2:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6,6]HO)(C[5]O[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6,6]HO)(C[5]O[5]CH)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	106.9300	0.000	1	106.9300	0.000	1	106.9300	0.000	1	106.9300	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5]O[5]CH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(CCHH)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5]O[5]CH)(C[6]C[6]CH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.1760	0.000	1	108.1760	0.000	1	108.1760	0.000	1	108.1760	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:2:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6,6])(CHHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)(CHHO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6,6])(CHHO)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	114.9150	0.000	1	114.9150	0.000	1	114.9150	0.000	1	114.9150	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[3,5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6,6]C[3,6,6]N[5,6]C[3])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6,6]C[6]C)(C[5]N[5,6]O)(H)2	C(C[5,6]C[3,5,6,6]C[5]C[6])(H)3	C[5,6](C[3,5,6,6]C[3,6,6]N[5,6]C[3])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|Cl<1>,1|O<1>,3|C<4>,3|H<1>}	C[5](C[5,6]C[3,5,6,6]C[6]C)(C[5]N[5,6]O)(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[3,5,6,6]C[5]C[6])(H)3	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[3,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,6]C[5,6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[3,6]C[5,6]C[5])(H)3	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5](C[5,6]C[3,6]C[5,6]C)(C[5]C[5]O)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[3,6]C[5,6]C[5])(H)3	108.8110	0.000	1	108.8110	0.000	1	108.8110	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	C[5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]O[5]O)(H)2{1|H<1>,4|C<4>}	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	110.4300	0.000	1	110.4300	0.000	1	110.4300	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,4x6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6]C)(H)2	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6]C)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	108.5780	0.000	1	108.5780	0.000	1	109.6720	2.394	2	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,4x6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6]S)(H)2	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	C[5,6](C[5,4x6]C[5,6,6]C[3x6]C[6,6])(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,1|S<4>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6]S)(H)2{3|H<1>,4|C<4>}	C(C[5,6]C[5,4x6]C[5]C[6])(H)3	110.7660	0.000	1	110.7660	0.000	1	109.6720	2.394	2	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.3900	0.000	1	111.3900	0.000	1	111.3900	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6,6]S)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6,6]S)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.2500	0.000	1	111.2500	0.000	1	109.3372	2.499	4	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6]S)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|S<4>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6]S)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.6997	1.144	3	108.6997	1.309	3	109.3372	2.499	4	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5,6]C[6]O[5]2)(C[5]C[5]HH)(CH3){1|O<1>,4|H<1>,5|C<4>}	C[5](C[5,6]C[5,6]2C)(C[5]C[5]O)(H)2{2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	112.7710	0.000	1	112.7710	0.000	1	109.7457	6.866	3	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]2C)(C[5]O[5]O)(H)2{2|H<1>,3|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	108.2330	0.045	2	108.2330	0.002	2	109.7457	6.866	3	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:Br-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]BrH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(Br)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]BrH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(Br)(H){1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.6970	0.000	1	115.6970	0.000	1	115.6970	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.9333	2.565	3	108.9333	6.581	3	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9780	0.000	1	108.6245	3.664	2	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.2710	0.000	1	108.6245	3.664	2	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2{1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6480	0.000	1	113.6480	0.000	1	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|Br<1>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2{2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3020	1.516	3	110.3079	2.273	10	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|I<1>,1|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2{2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5196	1.109	5	110.3079	2.273	10	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|Cl<1>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2{2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2875	0.047	2	110.3079	2.273	10	110.0485	3.914	16	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2{2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.9050	0.000	1	108.9050	0.000	1	108.9050	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6a]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6a]C[5,6a]O[6a])(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[5,6a]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[5,6a]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,6a]C[5,6a]O[6a])(H)2{1|H<1>,2|C<3>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.1565	0.039	2	110.1565	0.002	2	110.1565	0.002	2	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2260	0.000	1	109.2260	0.000	1	109.2260	0.000	1	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.1870	0.000	1	106.1870	0.000	1	106.2968	5.108	9	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){2|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.2660	0.000	1	105.4415	0.347	4	106.2968	5.108	9	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){2|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]H)(H)2{1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	105.1667	0.260	3	105.4415	0.347	4	106.2968	5.108	9	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	105.5100	0.402	3	105.5100	0.162	3	106.2968	5.108	9	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<1>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]O)(H)2{3|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	112.1880	0.000	1	112.1880	0.000	1	106.2968	5.108	9	109.2399	6.250	43	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CC[6]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CC[6]HH){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[6]2)(H)2	112.6390	0.000	1	112.6390	0.000	1	112.6390	0.000	1	112.6390	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	109.1227	1.676	3	109.1227	2.808	3	109.1227	2.808	3	109.1227	2.808	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[3,6,6]C[5,6]C)(C[5]C[5]H)(OH)(H)	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	C[5,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,6]C[3,6,6]C[5,6]C)(C[5]C[5]H)(OH)(H){1|O<2>,2|C<3>,3|C<4>}	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	106.2740	0.000	1	106.2740	0.000	1	106.2740	0.000	1	107.7567	3.199	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[6]N[5]H)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]2C)(C[5]N[5]O)(OH)(H)	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[6]N[5]H)(C[5]C[5]HO)(CH3){1|O<2>,2|O<1>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]2C)(C[5]N[5]O)(OH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]2C[5])(H)3	105.4950	0.089	2	105.4950	0.008	2	105.4950	0.008	2	107.7567	3.199	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HO)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(OH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.9510	0.000	1	107.9510	0.000	1	108.9580	0.684	5	107.7567	3.199	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]C)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2097	0.700	4	109.2097	0.490	4	108.9580	0.684	5	107.7567	3.199	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.3350	0.124	2	108.3350	0.015	2	108.3350	0.015	2	108.3350	0.015	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[5a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]O)(C[5a]C[5a]2)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]O)(C[5a]C[5a]2)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	106.4480	0.000	1	106.4480	0.000	1	106.4480	0.000	1	111.0347	15.781	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H){3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.3280	0.081	2	113.3280	0.006	2	113.3280	0.006	2	111.0347	15.781	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6a]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6,6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6,6]HH)(CH3){1|O<1>,2|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)(OH){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.7390	0.160	2	114.7390	0.026	2	115.0137	0.239	3	115.0137	0.239	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C[6a]-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]O)(C[6]N[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)(OH){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.5630	0.000	1	115.5630	0.000	1	115.0137	0.239	3	115.0137	0.239	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6]2C[5])(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3){1|O<1>,1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	108.6855	0.770	2	108.6855	0.593	2	108.6855	0.593	2	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	111.7490	0.000	1	111.7490	0.000	1	112.0485	0.179	2	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|S<1>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	112.3480	0.000	1	112.3480	0.000	1	112.0485	0.179	2	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5]C[6]H)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5]C[6]H)(C[5]C[5]CH)(CH3){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.5840	0.000	1	111.5840	0.000	1	111.5840	0.000	1	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0350	0.000	1	110.0350	0.000	1	108.6164	0.826	10	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CH3)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2035	0.296	2	108.2035	0.088	2	108.6164	0.826	10	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4860	0.000	1	109.4860	0.000	1	108.6164	0.826	10	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.4297	0.262	3	108.4297	0.069	3	108.6164	0.826	10	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.1030	0.072	2	109.1030	0.005	2	108.6164	0.826	10	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]CC)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]CC)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	106.7410	0.000	1	106.7410	0.000	1	108.6164	0.826	10	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5a]C[5]H)(C[6]C[6]HO)(CH3){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.9550	0.082	2	108.9550	0.007	2	110.5967	8.089	3	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5a]C[5a]2)(C[5]C[5]HO)(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.8800	0.000	1	113.8800	0.000	1	110.5967	8.089	3	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,3|C<3>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0460	0.000	1	110.0460	0.000	1	112.8590	2.879	8	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>,3|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.5360	0.000	1	112.5360	0.000	1	112.8590	2.879	8	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<3>,1|N<2>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7420	0.000	1	110.7420	0.000	1	112.8590	2.879	8	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.9320	0.786	2	113.9320	0.618	2	112.8590	2.879	8	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[6a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HO)(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.8947	0.871	3	113.8947	0.758	3	112.8590	2.879	8	110.5338	5.484	26	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	112.5400	2.102	3	112.5400	4.418	3	112.5400	4.418	3	112.5400	4.418	3	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2110	0.000	1	108.2110	0.000	1	108.2110	0.000	1	108.2110	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	113.3760	0.000	1	113.3760	0.000	1	113.6715	0.175	2	113.6026	0.635	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3){2|C<4>,2|O<1>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	113.9670	0.000	1	113.9670	0.000	1	113.6715	0.175	2	113.6026	0.635	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>,2|O<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	113.5567	1.084	3	113.5567	1.174	3	113.5567	1.174	3	113.6026	0.635	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[5,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[5,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,7|H<1>}	C[5](C[5,6]C[3,5,6]C[5,6]C)(C[5]C[3,5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[3,5,6]C[5,6]C[5])(H)3	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,9|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	110.8056	0.474	5	110.8714	0.264	12	111.0223	0.407	16	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3){1|O<1>,3|C<4>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	110.2350	0.000	1	110.8714	0.264	12	111.0223	0.407	16	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,3|C<4>,9|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	111.2446	0.139	5	110.8714	0.264	12	111.0223	0.407	16	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3){2|O<2>,3|C<4>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{2|H<1>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	109.9710	0.000	1	110.8714	0.264	12	111.0223	0.407	16	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]O)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[6,6]C[6,6]C[6]O)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[3,5]HH)(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	111.4750	0.837	4	111.4750	0.700	4	111.0223	0.407	16	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[3,6,6]C[5,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	C[5,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){4|C<4>,7|H<1>}	C[5](C[5,6]C[3,6,6]C[5,6]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,5|C<4>}	C(C[5,6]C[3,6,6]C[5,6]C[5])(H)3	105.8770	0.000	1	105.8770	0.000	1	105.8770	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[5,5]CC)(H)2	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[5,5]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[3x5,6]C[5]C[6])(H)3	109.7180	0.047	2	109.7180	0.002	2	109.7180	0.002	2	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]O[5,6]O[5]2)(C[5]C[5,6]HH)(C[6]C[5,6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]O[5])(C[5,6]C[5,5,6]C[6]C)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]O[5,6]O[5]2)(C[5]C[5,6]HH)(C[6]C[5,6]CH)(CH3){1|C<3>,1|H<1>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]O[5])(C[5,6]C[5,5,6]C[6]C)(H)2{2|H<1>,2|O<2>,7|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.4655	0.193	2	110.4655	0.037	2	110.4655	0.037	2	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[3x5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[3x5]HH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.8740	0.486	2	112.6083	0.330	3	110.5567	4.372	9	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[3x5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3x5]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[3x5]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.0770	0.000	1	112.6083	0.330	3	110.5567	4.372	9	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	108.1470	0.000	1	108.8554	0.422	5	110.5567	4.372	9	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5,6,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	109.0325	0.595	4	108.8554	0.422	5	110.5567	4.372	9	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2{2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.9080	0.000	1	112.9080	0.000	1	110.5567	4.372	9	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6,6]C)(C[5]C[5a]O[5]H)(H)2	C(C[5,6]C[5,5,6]C[6,6]C[5])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6]C[6,6]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,5,6]C[6,6]C)(C[5]C[5a]O[5]H)(H)2{1|H<1>,3|C<3>,3|C<4>}	C(C[5,6]C[5,5,6]C[6,6]C[5])(H)3	108.7740	0.000	1	108.7740	0.000	1	108.7740	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[3,6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[3,6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CH3){2|C<4>,3|O<2>,7|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	109.5550	0.000	1	109.5550	0.000	1	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	112.4800	0.000	1	112.4800	0.000	1	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.9120	0.000	2	108.9120	0.000	2	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.9620	0.478	2	111.9620	0.228	2	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.8410	0.000	1	108.8410	0.000	1	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	109.5785	0.238	2	109.5785	0.057	2	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]CC)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|H<1>,5|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]CC)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	108.8930	0.055	2	108.8930	0.003	2	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|I<1>,1|O<1>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	106.7700	0.000	1	110.1550	8.705	3	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5]C[6])(H)3	111.8475	0.472	2	110.1550	8.705	3	110.0023	2.949	14	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]2C[5])(H)3	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]2C[5])(H)3	110.9160	0.000	1	110.9160	0.000	1	110.9160	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6,6]H)(C[5]C[5,5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6,6]H)(C[5]C[5,5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]C[6]C)(H)2{2|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.5410	0.000	1	108.5410	0.000	1	111.1160	13.261	2	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]HH)(C[6]O[6]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]HH)(C[6]O[6]HH)(CH3){2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6910	0.000	1	113.6910	0.000	1	111.1160	13.261	2	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]3)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]C[6]CH)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]3)(H)2{1|C<3>,1|O<1>,2|O<2>,3|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2040	0.000	1	110.2040	0.000	1	110.2040	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5,6]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[6,6a]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5,6]C[6,6a]C[6]O[5])(C[5,6]C[5,6]C[6]C)(H)2{1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5785	0.544	2	110.5785	0.296	2	110.5785	0.296	2	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8330	0.000	1	110.8330	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(H)2{2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6040	0.000	1	110.6040	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{3|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.8550	0.000	1	112.8550	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]O[6]HO)(CH3){1|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{2|H<1>,2|O<2>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4890	0.000	1	113.4890	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]HH)(C[6]S[6]CH)(CH3){1|C<4>,2|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|S<4>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3820	0.000	1	112.3820	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4850	0.130	2	110.4850	0.017	2	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|N<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9510	0.000	1	109.9510	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.7740	0.000	1	107.7740	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.1980	0.000	1	110.4140	1.903	3	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0220	1.260	2	110.4140	1.903	3	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,2|O<1>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.7880	0.000	1	109.7285	8.483	2	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|N<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.6690	0.000	1	109.7285	8.483	2	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5280	0.000	1	109.5280	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8930	1.809	2	109.8930	3.272	2	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4190	0.000	1	112.4190	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.5147	0.504	4	108.8343	0.424	9	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8080	0.000	1	108.8343	0.424	9	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3060	0.000	1	108.8343	0.424	9	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.7787	0.151	3	108.8343	0.424	9	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6525	0.107	2	108.6525	0.011	2	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1280	0.368	2	112.1280	0.135	2	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]CO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]CO)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0290	0.000	1	112.0290	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){2|C<3>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0160	0.000	1	112.0160	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.1110	0.000	1	109.1110	0.000	1	110.1622	2.768	34	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:I-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HI)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)(I)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HI)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)(I){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2225	1.054	4	110.2225	1.111	4	110.2225	1.111	4	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3,5]O[3]H)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[5,6]C[3,5]C[6]C)(C[6,6]C[6,6]C[6]H)(C[5]C[3,5]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3,5]O[3]H)(H)2{1|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	104.2070	0.000	1	104.2070	0.000	1	104.2070	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]C[5]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	106.7900	0.000	1	106.7900	0.000	1	108.8460	2.423	5	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.3490	0.479	2	108.9517	1.205	3	108.8460	2.423	5	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1570	0.000	1	108.9517	1.205	3	108.8460	2.423	5	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5850	0.000	1	110.5850	0.000	1	108.8460	2.423	5	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,5]C[5]2N[5])(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(CH3){1|C<3>,1|N<3>,4|H<1>,6|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5,5]C[5]2N[5])(H)2{1|O<1>,2|C<3>,3|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.4740	0.000	1	108.4740	0.000	1	108.4740	0.000	1	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.9930	0.000	1	107.6357	0.167	12	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){5|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.6941	0.373	11	107.6357	0.167	12	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.7430	0.000	1	107.8630	0.281	5	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,5|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.6430	0.229	4	107.8630	0.281	5	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.0580	0.000	1	107.0580	0.000	1	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.8760	0.000	1	106.1125	0.237	35	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	105.7670	0.000	1	106.1125	0.237	35	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<1>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.6095	0.793	2	106.1125	0.237	35	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.0021	0.517	20	106.1125	0.237	35	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){4|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.1847	0.289	11	106.1125	0.237	35	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.6675	0.913	2	106.6675	0.833	2	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.4110	0.000	1	106.4110	0.000	1	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	106.1270	0.591	2	106.1270	0.349	2	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|O<2>,4|H<1>,6|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(H)2{2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.2510	0.000	1	108.2510	0.000	1	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.5530	0.146	2	108.6697	3.751	3	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|N<2>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(H)2{1|N<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	110.9030	0.000	1	108.6697	3.751	3	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]N[5]HH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	108.4260	0.000	1	108.4260	0.000	1	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]CH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|C<2>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]CH)(H)2{2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.4200	0.000	1	107.5483	0.016	3	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]CH)(H)2	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CH3){1|C<3>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]CH)(H)2{2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.6125	0.081	2	107.5483	0.016	3	106.8071	1.052	66	108.7962	4.869	163	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-2:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(H)2	C(C[5,6]C[3,5,6]C[5]C[6])(CC)(H)2	C[5,6](C[3,5,6]C[3,5]C[3]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(CCHH){1|C<3>,9|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(H)2{3|C<4>,3|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(CC)(H)2	108.7460	0.000	1	108.7460	0.000	1	108.7460	0.000	1	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[3,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CHHO)	C[5](C[5,6]C[3,6]C[5,6]C)(C[5]O[5]CH)(H)2	C(C[5,6]C[3,6]C[5,6]C[5])(OH)(H)2	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]O[5]H)(C[5]C[5]HH)(CHHO){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[3,6]C[5,6]C)(C[5]O[5]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[3,6]C[5,6]C[5])(OH)(H)2	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(CHHO)	C[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[5,5,6]HH)(H)2	C(C[5,6]C[5,5,6,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(CHHO){2|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[5,5,6]HH)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6,6]C[5]C[6])(OH)(H)2	109.6310	0.000	1	109.6310	0.000	1	109.6310	0.000	1	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(C[6]C[6]CH)(CHHO)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(C[6]C[6]CH)(CHHO){1|C<3>,1|N<3>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>,4|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(H)2	112.4105	0.040	2	112.4105	0.002	2	112.4105	0.002	2	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	109.1115	0.481	4	109.0294	0.207	5	107.9973	3.261	7	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	108.7010	0.000	1	109.0294	0.207	5	107.9973	3.261	7	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHO){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	105.4170	0.307	2	105.4170	0.094	2	107.9973	3.261	7	109.3617	6.007	12	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]CO)(C[5]C[5]HH)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]CO)(C[5]C[5]HH)(CCHH){4|H<1>,5|C<4>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(H)2{1|N<4>,1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	104.3820	0.000	1	104.3820	0.000	1	104.3820	0.000	1	111.8690	10.773	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH){2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	113.5180	0.000	1	113.5180	0.000	1	113.5180	0.000	1	111.8690	10.773	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHN)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CHHN){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	111.3790	0.587	2	111.3790	0.344	2	111.3790	0.344	2	111.8690	10.773	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:N[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(N[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(N[6]C[6]HH)(CCHH){1|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]N[6]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	112.4020	0.000	1	112.4020	0.000	1	112.4020	0.000	1	111.8690	10.773	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]2O[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CC[6a]HH){2|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]2O[5])(H)2{1|C<4>,3|H<1>,5|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	113.3420	0.205	2	113.3420	0.042	2	113.3420	0.042	2	111.8690	10.773	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	N[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](N[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]CH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CCHH){2|C<4>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]CH)(H)2{1|C<4>,1|O<2>,5|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	115.2080	0.000	1	115.2080	0.000	1	115.2080	0.000	1	111.8690	10.773	8	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:2:1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5,6]O[5,6]O[6]H)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5,6]O[5,6]O[6]H)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	108.4082	1.063	4	108.4082	1.131	4	108.4082	1.131	4	108.4082	1.131	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[5,5,6]C[6]H)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH){1|C<4>,3|H<1>,4|C<3>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[5,5,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,2|N<3>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	110.9235	0.231	2	111.6010	0.675	4	111.6010	0.675	4	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[5,5,6]C[6]H)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH){2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5,6]C[5,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,2|N<3>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	112.2785	0.370	2	111.6010	0.675	4	111.6010	0.675	4	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]N[5,5]CH)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]N[5,5]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	109.4180	0.000	1	109.4180	0.000	1	109.4180	0.000	1	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	110.6573	1.179	3	110.6573	1.389	3	108.6398	7.301	17	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	111.8923	3.760	3	109.3317	8.848	8	108.6398	7.301	17	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	108.6910	0.000	1	109.3317	8.848	8	108.6398	7.301	17	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	107.5715	0.628	4	109.3317	8.848	8	108.6398	7.301	17	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	108.7315	0.627	2	106.7083	2.735	6	108.6398	7.301	17	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	105.6967	0.578	4	106.7083	2.735	6	108.6398	7.301	17	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	N[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](N[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[6a]O[5]H)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](N[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCHH){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[6a]O[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	113.5115	0.286	2	113.5115	0.082	2	113.5115	0.082	2	109.5717	7.880	24	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(H)2{2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	112.4920	0.000	1	112.4920	0.000	1	110.7145	0.396	11	110.7145	0.396	11	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	110.5367	0.231	10	110.5367	0.053	10	110.7145	0.396	11	110.7145	0.396	11	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OC)(H)	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OC)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	113.6667	0.923	3	113.7206	0.456	5	112.9222	1.330	10	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OC)(H)	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<3>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OC)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	113.5810	0.000	1	113.7206	0.456	5	112.9222	1.330	10	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OC)(H)	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,2|C<4>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OC)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	114.0220	0.000	1	113.7206	0.456	5	112.9222	1.330	10	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OH)(H)	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|O<2>,8|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HH)(OH)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	112.2300	1.088	4	112.2300	1.183	4	112.9222	1.330	10	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[3,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HO)(OH)(H)	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	C[5,6](C[3,5,6]C[5,6]C[3]O[3])(C[6,6]C[6,6]C[6]C)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,3|O<2>,6|H<1>}	C[5](C[5,6]C[3,5,6]C[6,6]C)(C[5]C[5,6]HO)(OH)(H){1|H<1>,2|O<2>,4|C<4>}	C(C[5,6]C[3,5,6]C[6,6]C[5])(H)3	111.6990	0.000	1	111.6990	0.000	1	112.9222	1.330	10	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(OC)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	112.4610	0.000	1	112.4610	0.000	1	112.4610	0.000	1	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0425	0.029	2	110.0425	0.001	2	110.0425	0.001	2	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(O)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(O){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.0400	0.000	1	108.0400	0.000	1	108.0400	0.000	1	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6630	0.000	1	111.6630	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8360	0.000	2	110.8360	0.000	2	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OSi)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OSi)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6980	0.000	1	110.6980	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6,6]HH)(OH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5170	0.000	1	111.5170	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]HO)(C[6]C[6]HO)(CH3){2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6,6]HH)(OH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1700	0.000	1	112.1700	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3286	0.120	5	109.3286	0.014	5	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3080	0.597	2	109.3080	0.356	2	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<3>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0110	0.000	1	110.0110	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5210	0.000	1	110.1973	1.243	3	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4840	0.000	1	110.1973	1.243	3	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5870	0.000	1	110.1973	1.243	3	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OSi)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OSi)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2270	0.000	1	108.2270	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1100	0.000	1	109.7150	1.484	6	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6360	1.345	5	109.7150	1.484	6	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OSi)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OSi)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4245	0.056	2	109.4245	0.003	2	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.7984	0.352	5	109.8496	0.625	27	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8612	0.866	22	109.8496	0.625	27	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3150	0.000	1	109.6041	0.255	37	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5844	0.497	36	109.6041	0.255	37	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.8220	0.000	1	115.8220	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1050	0.000	1	110.6105	0.511	2	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.1160	0.000	1	110.6105	0.511	2	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(OC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.1770	0.000	1	115.1770	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(OH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1460	0.000	1	110.1460	0.000	1	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(CH3){2|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]HH)(OH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5625	0.046	2	111.5625	0.002	2	109.9560	1.335	97	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5320	0.000	1	109.5320	0.000	1	109.7125	1.035	8	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]HO)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3668	0.532	6	109.3668	0.283	6	109.7125	1.035	8	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[5a]O[6]H)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[5a]O[6]H)(C[5]C[5]HO)(CH3){1|C<4>,3|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(OC)(H){1|H<1>,2|C<3>,2|C<4>,4|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9670	0.000	1	111.9670	0.000	1	109.7125	1.035	8	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(OH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){5|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HH)(OH)(H){2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	104.7830	0.148	2	104.7830	0.022	2	104.8687	0.033	3	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(OH)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HO)(CH3){1|O<2>,5|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]HO)(OH)(H){2|H<1>,5|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	105.0400	0.000	1	105.0400	0.000	1	104.8687	0.033	3	110.0643	2.661	122	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CCHH){1|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(OC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	114.3460	0.000	1	114.3460	0.000	1	114.3460	0.000	1	114.3460	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(O){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	108.7100	0.000	1	108.7100	0.000	1	108.7100	0.000	1	108.7100	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(OC)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	111.8960	0.825	5	111.8960	0.681	5	111.8960	0.681	5	111.8960	0.681	5	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6547	0.358	3	108.6547	0.128	3	108.0941	0.354	52	108.1013	0.350	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3015	0.606	2	108.0598	0.350	49	108.0941	0.354	52	108.1013	0.350	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.4760	0.000	1	108.0598	0.350	49	108.0941	0.354	52	108.1013	0.350	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2100	0.000	1	108.0598	0.350	49	108.0941	0.354	52	108.1013	0.350	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.9920	0.542	45	108.0598	0.350	49	108.0941	0.354	52	108.1013	0.350	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[5]-2:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O[5]O)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(O[5]C[5])(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]O[5]O)(C[6]C[6]HO)(CH3){3|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(O[5]C[5])(OH){2|C<3>,2|O<2>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	108.1013	0.350	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:2:2:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	107.8089	0.485	7	107.8089	0.236	7	107.8089	0.236	7	107.8089	0.236	7	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(COO)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){3|C<4>,5|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	105.5780	0.000	1	105.5780	0.000	1	105.5780	0.000	1	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5]C[5]2)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5]C[5]2)(H){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	108.6750	0.000	1	108.5150	0.051	2	108.5150	0.051	2	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5]C[5]2)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5]2H)(C[6]C[6]HH)(CH3){2|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5]C[5]2)(H){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	108.3550	0.000	1	108.5150	0.051	2	108.5150	0.051	2	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[3,6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5a]C[5a]2)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[3,6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5a]C[5a]2)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	110.4445	0.258	2	110.4445	0.067	2	109.9547	0.857	4	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5a]C[5a]2)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){2|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(C[5a]C[5a]2)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	108.5860	0.000	1	108.5860	0.000	1	109.9547	0.857	4	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HO)(C[5a]C[5a]2)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,5]C[6,6]O[3])(C[5]C[5a]C[5]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HO)(C[5a]C[5a]2)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	110.3440	0.000	1	110.3440	0.000	1	109.9547	0.857	4	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[3,5]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]C[6a]H)(C[6]C[6]HH)(CH3)	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,5]C[6,6]H)(C[5]C[3,5]C[6a]H)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.3390	0.000	1	114.3390	0.000	1	114.3390	0.000	1	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.5990	0.085	2	108.5990	0.007	2	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.9760	0.000	1	110.9760	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.4150	0.000	1	107.4150	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0180	0.000	1	111.0180	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6030	0.000	2	109.9647	1.222	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6880	0.000	1	109.9647	1.222	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCN)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.1985	0.151	2	108.1985	0.023	2	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4790	0.000	1	109.4790	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6010	0.000	1	108.6010	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5790	0.000	1	109.6073	0.025	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6215	0.221	2	109.6073	0.025	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1303	0.352	3	110.1303	0.124	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3660	0.000	1	109.3660	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2350	0.000	1	109.4671	0.743	18	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8440	0.000	1	109.4671	0.743	18	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6620	0.000	1	109.4671	0.743	18	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0080	0.986	2	109.4671	0.743	18	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2808	0.827	13	109.4671	0.743	18	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]C)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8628	0.393	5	109.8628	0.155	5	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]O)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9890	0.000	1	109.9890	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CNO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8250	1.578	2	109.8250	2.491	2	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3240	0.000	1	109.0560	0.075	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.9220	0.204	2	109.0560	0.075	3	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7930	0.000	1	110.7930	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3180	0.000	1	109.3180	0.000	1	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(H){2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2415	4.300	2	112.2415	18.489	2	109.6284	1.398	52	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(O)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(O){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<4>,3|C<3>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.9780	0.000	1	107.9780	0.000	1	113.1063	3.540	15	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.6270	0.000	1	113.3898	1.678	13	113.1063	3.540	15	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.6200	1.038	12	113.3898	1.678	13	113.1063	3.540	15	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]2H)(C[6]C[6]HO)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]C[5]2)(H){1|C<3>,2|C<4>,3|O<2>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.5500	0.000	1	114.5500	0.000	1	113.1063	3.540	15	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(CHO)(H)	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(CH3){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(CHO)(H){1|H<1>,1|O<1>,4|C<4>}	C(C[5,6]C[5,6]C[6,6]C[5])(H)3	107.4200	0.775	2	107.4200	0.601	2	107.4200	0.601	2	110.2101	4.349	78	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5,6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5,6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0080	0.000	1	110.0080	0.000	1	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|Br<1>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.2000	0.000	1	110.5883	1.161	4	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|Br<1>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]BrH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0510	0.100	3	110.5883	1.161	4	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.0980	0.000	1	108.1932	0.257	9	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2051	0.540	8	108.1932	0.257	9	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6015	0.322	2	110.1662	1.784	5	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2093	0.287	3	110.1662	1.784	5	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.8530	0.000	1	107.8530	0.000	1	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6470	0.000	1	108.6470	0.000	1	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.8170	0.000	1	108.1703	0.107	3	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.3470	0.164	2	108.1703	0.107	3	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9720	0.000	1	109.0608	1.083	10	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.9250	0.000	1	109.0608	1.083	10	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1463	0.472	3	109.0608	1.083	10	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6883	0.519	3	109.0608	1.083	10	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.1035	0.924	2	109.0608	1.083	10	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6160	0.904	2	109.6160	0.817	2	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)(OH){2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.1170	0.000	1	113.1170	0.000	1	109.2135	1.855	37	109.2135	1.855	37	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[3,5,6]C[3,6,6]C[5]O[3])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	C[5,6](C[3,5,6]C[3,6,6]C[5]O[3])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[3,5,6]C[5]C[6])(H)3	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,5,6]C[3,5,6,6]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	C[5,6](C[5,5,6]C[3,5,6,6]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5]C[6])(H)3	110.5673	0.189	3	110.5673	0.036	3	110.5673	0.036	3	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	109.0735	1.040	2	110.1647	4.113	3	109.8233	3.208	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,7|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	112.3470	0.000	1	110.1647	4.113	3	109.8233	3.208	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|O<1>,2|C<4>,3|C<3>,6|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5,6]C[5,6,6]C[5,6]C[5])(H)3	108.7990	0.000	1	108.7990	0.000	1	109.8233	3.208	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:Cl-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C(C[5,6]C[5,6]C[5]C[6])(Cl)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(Cl)(H)2	110.5130	0.000	1	110.5130	0.000	1	110.5130	0.000	1	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8890	0.000	1	108.8890	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8590	0.000	1	109.8590	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[4x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[4x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2540	0.000	1	109.2540	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4745	0.284	2	110.6445	1.671	6	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1310	0.021	2	110.6445	1.671	6	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.7360	0.000	1	110.6445	1.671	6	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.9200	0.000	1	110.6445	1.671	6	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	117.1895	0.087	2	117.1895	0.008	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.3418	0.426	4	108.3418	0.181	4	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.0720	0.000	1	109.0720	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4850	0.000	1	111.2550	0.106	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0250	0.000	1	111.2550	0.106	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7657	0.529	9	110.4145	0.418	17	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6060	0.000	1	110.4145	0.418	17	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4900	0.322	3	110.4145	0.418	17	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2185	0.054	2	110.4145	0.418	17	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3215	0.022	2	110.4145	0.418	17	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.1530	0.028	2	112.1530	0.001	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.3850	0.000	1	111.3850	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8100	0.000	1	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2469	0.690	15	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8130	0.000	1	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3680	0.093	2	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.8710	0.000	1	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5010	0.000	1	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.0968	0.853	10	109.2065	0.609	31	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.7150	0.000	1	108.7150	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2810	0.000	1	109.2810	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3650	0.000	1	109.3650	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.7140	0.000	1	109.3590	2.714	3	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.5630	0.000	1	109.3590	2.714	3	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8000	0.000	1	109.3590	2.714	3	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0070	0.321	3	110.0070	0.103	3	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.8780	0.864	2	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4142	0.423	4	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6233	0.500	7	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0260	0.206	2	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.6310	0.000	1	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.9690	0.000	1	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0177	0.613	137	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8568	0.202	4	109.9764	0.476	158	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0870	1.133	2	111.0870	1.283	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.2420	0.051	2	109.2420	0.003	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5155	0.400	2	110.5155	0.160	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|F<1>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|F<1>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5885	0.245	4	110.3590	2.812	7	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0760	0.000	1	110.3590	2.812	7	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0415	2.928	2	110.3590	2.812	7	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.0590	0.000	1	110.5457	0.363	4	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.3747	0.607	3	110.5457	0.363	4	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.9190	0.238	3	111.9190	0.057	3	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.4320	0.000	1	111.4320	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7375	0.053	2	110.7375	0.003	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.7290	0.000	1	110.7290	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4450	0.000	1	110.4450	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5190	0.000	1	110.5190	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4490	0.171	2	110.4490	0.029	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HN)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HN)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|N<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3180	0.000	2	109.3180	0.000	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6650	0.416	2	109.8135	0.667	120	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8160	0.822	118	109.8135	0.667	120	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.2210	0.000	1	110.2210	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.3135	0.382	4	112.3135	0.146	4	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	114.7400	0.000	1	114.7400	0.000	1	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	115.4640	0.000	1	113.1660	10.562	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.8680	0.000	1	113.1660	10.562	2	110.0140	1.209	394	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.9325	0.220	2	108.9325	0.048	2	110.3178	1.972	9	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]2H)(C[5]C[5]HO)(H){1|C<3>,1|O<2>,4|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.2850	0.000	1	108.2850	0.000	1	110.3178	1.972	9	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){2|C<4>,3|C<3>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.0370	0.221	2	112.0370	0.049	2	110.3178	1.972	9	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.0520	0.000	1	110.0520	0.000	1	110.3178	1.972	9	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]2C)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){2|O<2>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]2C)(H){4|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	111.5980	0.000	1	111.5980	0.000	1	110.3178	1.972	9	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]2H)(C[6]C[6]HH)(CH3){1|O<2>,3|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(H){1|C<3>,3|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4930	0.165	2	110.4930	0.027	2	110.3178	1.972	9	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]2H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]2H)(H){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.8535	0.367	2	108.9513	0.096	3	108.9513	0.096	3	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]2H)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]C[6]H)(C[6]C[6]HH)(CH3){4|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[6]C[6]2H)(H){1|O<2>,4|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.1470	0.000	1	108.9513	0.096	3	108.9513	0.096	3	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:Si-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]SiH)(C[6]C[6]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(SiC[6a]CC)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]SiH)(C[6]C[6]CH)(CH3){2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(SiC[6a]CC)(H){2|H<1>,3|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3460	0.000	1	109.3460	0.000	1	109.3460	0.000	1	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]C[6]H)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[6]C[6,6]C[6]H)(C[5]C[5]HH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]C[6]H)(C[6]C[6]HO)(CH3){4|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[6]C[6,6]C[6]H)(C[5]C[5]HH)(H){3|C<4>,3|O<2>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.5970	0.000	1	110.5970	0.000	1	109.3400	1.599	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.4970	0.000	1	109.4970	0.000	1	109.3400	1.599	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.6800	0.000	1	109.6800	0.000	1	109.3400	1.599	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.5860	0.000	1	107.5860	0.000	1	109.3400	1.599	4	110.0132	1.229	421	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:O-2:H-1:H-1:	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHO){3|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(OH)(H)2	112.1020	0.000	1	112.1020	0.000	1	112.1020	0.000	1	112.1020	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	111.9287	0.967	3	111.9287	0.935	3	111.9287	0.935	3	111.7875	0.703	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHN)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHN){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	111.3640	0.000	1	111.3640	0.000	1	111.3640	0.000	1	111.7875	0.703	4	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[4]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5,6]HH)(C[4]C[4]2C)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5,6]HH)(C[4]C[4]2C)(H){2|C<3>,4|H<1>,5|C<4>}	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	110.8272	0.397	4	110.8272	0.157	4	110.8272	0.157	4	110.7220	0.162	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[4]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[4]C[4]2C)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HO)(C[4]C[4]2C)(H){3|C<3>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	110.8330	0.000	1	110.8330	0.000	1	110.8330	0.000	1	110.7220	0.162	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[5]C[5]2C)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH){2|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[5]C[5]2C)(H){1|O<2>,3|C<3>,4|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	110.1900	0.000	1	110.1900	0.000	1	110.1900	0.000	1	110.7220	0.162	6	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[3]-4:C[5]-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[3]C[5]O)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[3]C[3]S[3]H)(C[5]C[5]HH)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[3]C[5]O)(C[6]C[6]HH)(CH3){1|S<2>,3|C<4>,8|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[3]C[3]S[3]H)(C[5]C[5]HH)(OC){2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.3950	0.000	1	109.3950	0.000	1	109.3950	0.000	1	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:C-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.5240	0.000	1	109.5240	0.000	1	109.5240	0.000	1	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	112.4190	0.000	1	112.4190	0.000	1	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	109.8635	0.370	2	109.8635	0.137	2	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH){1|C<3>,2|C<4>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6440	0.000	1	108.6440	0.000	1	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.1690	0.000	1	108.1690	0.000	1	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.2550	0.000	1	107.2550	0.000	1	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	108.6281	0.401	43	108.6281	0.161	43	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH){2|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	107.8920	0.000	1	107.8920	0.000	1	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH){2|C<4>,2|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	113.4600	0.000	1	113.4600	0.000	1	108.7956	0.977	51	108.8206	0.956	53	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){1|C<3>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	114.3520	5.491	2	114.3520	30.155	2	114.3520	30.155	2	114.3520	30.155	2	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5,6]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C[5]-4:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]2C)(C[6]C[6]HH)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(H)3	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]2C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(H)3	110.1510	0.000	1	110.1510	0.000	1	110.1510	0.000	1	110.1510	0.000	1	110.2196	5.246	1561	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:2:4:1:	4:2:3:4:	4:3:1:1:	C[3x5,6]-4:S[5]-2:C-4:H-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C[5]-4:	C[5]-4:N-3:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(CHHN)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]S[5]CH)	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(CHHN)(H){1|C<3>,2|C<4>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]S[5]CH){6|H<1>}	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	111.1420	0.000	1	111.1420	0.000	1	111.1420	0.000	1	111.1420	0.000	1	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:2:4:1:	4:4:2:4:	4:1:1:1:	C[3x5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6,6]-4:C[5,5,6]-4:O[5,6]-2:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,6])(O[5]C[5])(CH3)(H)	C[3x5,6](C[5,5,6,6]C[3,5,6]C[3x6]C[5])(C[5,5,6]C[5,6,6]O[5,6]O)(O[5,6]C[5,6,6])(C[5]O[5]CH)	C(C[5]C[3x5,6]O[5]H)(H)3	C[5](C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,6])(O[5]C[5])(CH3)(H){1|O<1>,2|O<2>,4|C<4>}	C[3x5,6](C[5,5,6,6]C[3,5,6]C[3x6]C[5])(C[5,5,6]C[5,6,6]O[5,6]O)(O[5,6]C[5,6,6])(C[5]O[5]CH){1|O<1>,1|O<2>,7|C<4>}	C(C[5]C[3x5,6]O[5]H)(H)3	120.0312	0.617	4	120.0312	0.380	4	120.0312	0.380	4	120.0312	0.380	4	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:3:4:1:	4:2:3:4:	4:3:1:1:	C[3x5,6]-4:N[5]-3:C-4:H-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C[5]-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]N[5]CH)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]N[5]CH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	114.6440	0.000	1	114.6440	0.000	1	114.6440	0.000	1	114.6440	0.000	1	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:3:4:1:	4:2:3:4:	4:4:1:1:	C[3x5,6]-4:N[5]-3:C-4:H-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]N[5]CH)	C(C[5]C[3x5,6]N[5]H)(CCHH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(C[5]N[5]CH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[3x5,6]N[5]H)(CCHH)(H)2	112.1590	0.000	1	112.1590	0.000	1	112.1590	0.000	1	112.1590	0.000	1	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:3:4:1:	4:4:2:4:	4:4:1:1:	C[3x5,6]-4:N[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(C[5]N[5]CH)	C(C[5]C[3x5,6]N[5]H)(CHHN)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H){1|O<1>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(C[5]N[5]CH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[3x5,6]N[5]H)(CHHN)(H)2	112.5380	1.673	3	112.5380	2.801	3	112.5380	2.801	3	112.5380	2.801	3	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[3x5,6]C[5,6]2)(C[5]C[5]HH)(CH3)(H)	C[3x5,6](C[3x5,6]C[5,6,6]O[5,6]C[5])(C[5,6]C[5,6,6]HH)2(C[5]C[5]CH)	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[3x5,6]C[5,6]2)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|C<4>,6|H<1>}	C[3x5,6](C[3x5,6]C[5,6,6]O[5,6]C[5])(C[5,6]C[5,6,6]HH)2(C[5]C[5]CH){3|C<4>,6|H<1>}	C(C[5]C[3x5,6]C[5]H)(H)3	114.9300	0.000	1	114.9300	0.000	1	115.2170	0.165	2	115.7630	1.200	5	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[3x5,6]C[5,6]2)(C[5]C[5]HH)(CH3)(H)	C[3x5,6](C[3x5,6]C[5,6]O[5,6]C[5])(C[5,6]C[5,6,6]HH)2(C[5]C[5]CH)	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[3x5,6]C[5,6]2)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|C<4>,6|H<1>}	C[3x5,6](C[3x5,6]C[5,6]O[5,6]C[5])(C[5,6]C[5,6,6]HH)2(C[5]C[5]CH){3|C<4>,6|H<1>}	C(C[5]C[3x5,6]C[5]H)(H)3	115.5040	0.000	1	115.5040	0.000	1	115.2170	0.165	2	115.7630	1.200	5	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,5]C[5]O[5]H)(C[5,6]C[5,6]HH)(C[5]C[5]CH)	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,5]C[5]O[5]H)(C[5,6]C[5,6]HH)(C[5]C[5]CH){1|O<1>,3|C<4>,5|H<1>}	C(C[5]C[3x5,6]C[5]H)(H)3	115.2010	0.000	1	115.2010	0.000	1	116.4380	3.060	2	115.7630	1.200	5	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,5]C[5]O[5]O)(C[5,6]C[5,6]HH)(C[5]C[5]CH)	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,5]C[5]O[5]O)(C[5,6]C[5,6]HH)(C[5]C[5]CH){1|O<1>,3|C<4>,5|H<1>}	C(C[5]C[3x5,6]C[5]H)(H)3	117.6750	0.000	1	117.6750	0.000	1	116.4380	3.060	2	115.7630	1.200	5	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:S[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]CH)	C(C[5]C[3x5,6]S[5]H)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	C[3x5,6](C[5,5,6]C[5,6]N[5]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5]S[5]CH){1|C<3>,2|O<1>,5|H<1>}	C(C[5]C[3x5,6]S[5]H)(H)3	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	115.7630	1.200	5	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5,6]	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(OH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[3x5,6]CO)(C[5,6]C[5,5,6]HH)(C[5]C[5]CO)	C(C[5]C[3x5,6]C[5]O)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(OH){1|O<2>,4|C<4>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[3x5,6]CO)(C[5,6]C[5,5,6]HH)(C[5]C[5]CO){2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[3x5,6]C[5]O)(H)3	115.4000	0.600	2	115.4000	0.360	2	115.4000	0.360	2	115.4000	0.360	2	115.6058	9.463	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:2:4:1:	4:3:3:4:	4:1:1:1:	C[3x5]-4:O[5]-2:C-4:H-1:	C[3,3x5]-4:C[5,6a]-3:C[5,6a]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3,3x5]C[5,6a]2)(O[5]C[5])(CH3)(H)	C[3x5](C[3,3x5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])2(C[5]O[5]CH)	C(C[5]C[3x5]O[5]H)(H)3	C[5](C[3x5]C[3,3x5]C[5,6a]2)(O[5]C[5])(CH3)(H){1|O<1>,2|C<4>,4|C<3>}	C[3x5](C[3,3x5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])2(C[5]O[5]CH){1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[3x5]O[5]H)(H)3	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[3x5]-4:C[5]-3:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5]C)(CHHO)(CH3)	C[3x5](C[3x5]C[5]3)(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[3x5]C[5]C)(H)3	C[5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5]C)(CHHO)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[3x5](C[3x5]C[5]3)(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|C<4>,2|O<1>,4|H<1>}	C(C[5]C[3x5]C[5]C)(H)3	112.8320	0.000	1	112.8320	0.000	1	112.8320	0.000	1	112.8320	0.000	1	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:3:4:4:	4:4:4:2:	4:2:1:1:	C[3x5]-4:C[5]-3:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5]C)(CHHO)(CH3)	C[3x5](C[3x5]C[5]3)(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[3x5]C[5]C)(OC)(H)2	C[5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5]C)(CHHO)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[3x5](C[3x5]C[5]3)(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|C<4>,2|O<1>,4|H<1>}	C(C[5]C[3x5]C[5]C)(OC)(H)2	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:N[5,5]-3:C[5]-4:C[5]-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]CC)(CCCH)(H)	C[3x5](C[5,5]C[5]2H)(N[5,5]O[5]2)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[3x5]C[5]H)(CH3)2(H)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]CC)(CCCH)(H){2|C<4>,2|O<2>,5|H<1>}	C[3x5](C[5,5]C[5]2H)(N[5,5]O[5]2)(C[5]C[5]CH)(C[5]C[5]HH){3|C<3>,5|H<1>}	C(C[5]C[3x5]C[5]H)(CH3)2(H)	116.3120	0.209	2	116.3120	0.044	2	116.3120	0.044	2	116.3120	0.044	2	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:3:3:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H)	C[3x5](C[3x5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]H)(C[5]C[5]O)	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[3x5](C[3x5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]H)(C[5]C[5]O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[3x5]C[5]H)(H)3	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:4:3:	4:2:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:N[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[3x5]C[5,5]2N[5])(C[5]C[5]HH)(CHHO)(H)	C[3x5](C[5,5]C[5]2H)2(C[5]C[5]CH)(N[5]C[5]C)	C(C[5]C[3x5]C[5]H)(OC)(H)2	C[5](C[3x5]C[5,5]2N[5])(C[5]C[5]HH)(CHHO)(H){1|C<3>,4|C<4>,4|H<1>}	C[3x5](C[5,5]C[5]2H)2(C[5]C[5]CH)(N[5]C[5]C){12|H<1>}	C(C[5]C[3x5]C[5]H)(OC)(H)2	116.3300	0.008	2	116.3300	0.000	2	116.3300	0.000	2	116.3300	0.000	2	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H)	C[3x5](C[3x5]C[5,6]C[5]O[5])(C[5]C[5,6]HH)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3x5](C[3x5]C[5,6]C[5]O[5])(C[5]C[5,6]HH)(C[5]C[5]CH)(C[5]C[5]HH){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[3x5]C[5]H)(H)3	116.2880	0.000	1	116.2095	0.012	2	116.2095	0.012	2	115.4590	1.696	3	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H)	C[3x5](C[3x5]C[5,6]C[5]O[5])(C[5]C[5,6]HH)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[3x5](C[3x5]C[5,6]C[5]O[5])(C[5]C[5,6]HH)(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[3x5]C[5]H)(H)3	116.1310	0.000	1	116.2095	0.012	2	116.2095	0.012	2	115.4590	1.696	3	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3)(H)	C[3x5](C[5,5]C[5]2H)2(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3)(H){2|C<3>,2|C<4>,6|H<1>}	C[3x5](C[5,5]C[5]2H)2(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,2|C<3>,7|H<1>}	C(C[5]C[3x5]C[5]H)(H)3	113.9580	0.000	1	113.9580	0.000	1	113.9580	0.000	1	115.4590	1.696	3	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3x5]-4:C[5]-4:C-4:H-1:	C[4x5]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HH)(CC3)(H)	C[3x5](C[4x5]C[3x5]C[5,5]C[5])(C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HO)	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HH)(CC3)(H){1|C<3>,2|C<4>,3|H<1>,4|O<2>}	C[3x5](C[4x5]C[3x5]C[5,5]C[5])(C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[3x5]C[5]H)(CH3)3	121.4200	0.000	1	121.4200	0.000	1	120.7760	0.829	2	120.7760	0.829	2	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[3x5]-4:C[5]-4:C-4:H-1:	C[4x5]-4:C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HO)(CC3)(H)	C[3x5](C[4x5]C[3x5]C[5,5]C[5])(C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HO)	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HO)(CC3)(H){1|C<3>,2|C<4>,3|H<1>,4|O<2>}	C[3x5](C[4x5]C[3x5]C[5,5]C[5])(C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HO){1|C<3>,1|O<1>,2|C<4>,2|O<2>,4|H<1>}	C(C[5]C[3x5]C[5]H)(CH3)3	120.1320	0.000	1	120.1320	0.000	1	120.7760	0.829	2	120.7760	0.829	2	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[3x5]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:C-4:	N[5,5]-3:C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2	C[3x5](N[5,5]C[5]O[5])(C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)	C(C[5]C[3x5]C[5]C)(H)3	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[3x5](N[5,5]C[5]O[5])(C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH){1|C<3>,9|H<1>}	C(C[5]C[3x5]C[5]C)(H)3	112.2613	1.920	4	112.2613	3.685	4	112.2613	3.685	4	112.2613	3.685	4	115.4177	8.471	17	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,3x6]	C	4:3:4:1:	3:3:3:4:	4:4:1:1:	C[5,3x6]-4:C[5]-3:C-4:H-1:	C[6,6,6a]-3:C[5,6,6]-3:C[6,6]-3:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[5]O)(CCHH)(H)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)(C[5]C[5]CH)	C(C[5]C[5,3x6]C[5]H)(CCHH)(H)2	C[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[5]O)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)(C[5]C[5]CH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,3x6]C[5]H)(CCHH)(H)2	117.3530	0.310	2	117.3530	0.096	2	117.3530	0.096	2	117.3530	0.096	2	116.8761	4.193	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,3x6]	C	4:3:4:1:	3:3:4:4:	4:4:1:1:	C[5,3x6]-4:C[5]-3:C-4:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[5]C)(CCHH)(H)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5]H)(C[5]C[5]CH)	C(C[5]C[5,3x6]C[5]H)(CH3)(H)2	C[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>,4|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5]H)(C[5]C[5]CH){1|C<2>,1|C<4>,4|C<3>,6|H<1>}	C(C[5]C[5,3x6]C[5]H)(CH3)(H)2	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	116.8761	4.193	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,3x6]	C	4:4:4:1:	3:4:3:4:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]N[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]CH)	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]N[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]CH){3|C<4>,7|H<1>}	C(C[5]C[5,3x6]C[5]H)(H)3	119.7520	0.000	1	119.7520	0.000	1	119.7520	0.000	1	119.7520	0.000	1	116.8761	4.193	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,3x6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]C[5,6,6]2C[6,6])(C[5]C[5]HH)(CH3)(H)	C[5,3x6](C[5,6,6]C[5,6,6]O[5]H)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]H)(C[5]C[5]CH)	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]C[5,6,6]2C[6,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5,3x6](C[5,6,6]C[5,6,6]O[5]H)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]H)(C[5]C[5]CH){2|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,3x6]C[5]H)(H)3	116.0460	0.000	1	116.0460	0.000	1	116.0460	0.000	1	114.8880	2.682	2	116.8761	4.193	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,3x6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H)	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(C[5]C[5]CH)	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H){1|O<1>,3|C<4>,5|H<1>}	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(C[5]C[5]CH){1|Cl<1>,1|O<2>,3|C<4>,6|H<1>}	C(C[5]C[5,3x6]C[5]H)(H)3	113.7300	0.000	1	113.7300	0.000	1	113.7300	0.000	1	114.8880	2.682	2	116.8761	4.193	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,3x6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H)	C[5,3x6](C[5,6,6]C[5,6,6]C[5]O)(C[6,6]C[5,6,6]HO)(C[6,6]C[6,6]HH)(C[5]C[5]CH)	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,3x6](C[5,6,6]C[5,6,6]C[5]O)(C[6,6]C[5,6,6]HO)(C[6,6]C[6,6]HH)(C[5]C[5]CH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,3x6]C[5]H)(H)3	115.2560	0.000	1	115.2560	0.000	1	115.2560	0.000	1	115.2560	0.000	1	116.8761	4.193	7	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6,6]	C	4:3:4:1:	4:3:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5]-3:C-4:H-1:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5]C[5]O)(CH3)(H)	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6]2)(C[5]C[5]CH)	C(C[5]C[5,5,6,6]C[5]H)(H)3	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5]C[5]O)(CH3)(H){1|H<1>,2|C<4>,5|C<3>}	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6]2)(C[5]C[5]CH){1|H<1>,1|O<1>,3|C<4>,7|C<3>}	C(C[5]C[5,5,6,6]C[5]H)(H)3	118.1340	0.000	1	118.1340	0.000	1	117.7275	0.330	2	117.7275	0.330	2	114.5388	8.568	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6,6]	C	4:3:4:1:	4:3:3:4:	4:1:1:1:	C[5,5,6,6]-4:C[5]-3:C-4:H-1:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5]C[5]O)(CH3)(H)	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5]C[5]CH)	C(C[5]C[5,5,6,6]C[5]H)(H)3	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5]C[5]O)(CH3)(H){1|C<4>,1|H<1>,6|C<3>}	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,7|C<3>}	C(C[5]C[5,5,6,6]C[5]H)(H)3	117.3210	0.000	1	117.3210	0.000	1	117.7275	0.330	2	117.7275	0.330	2	114.5388	8.568	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6,6]-4:C[5]-3:C-4:H-1:	C[4,5,5,6,6]-4:C[5,5,6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6,6]C[4,5,5,6,6]C[5,5,6,6]H)(C[5]C[4,5,6]O)(CH3)(H)	C[5,5,6,6](C[4,5,5,6,6]C[4,5,5,6]C[4,5,6]H)(C[5,5,6,6]C[5,6,6]C[5,5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6,6]C[5]H)(H)3	C[5](C[5,5,6,6]C[4,5,5,6,6]C[5,5,6,6]H)(C[5]C[4,5,6]O)(CH3)(H){2|H<1>,5|C<4>}	C[5,5,6,6](C[4,5,5,6,6]C[4,5,5,6]C[4,5,6]H)(C[5,5,6,6]C[5,6,6]C[5,5]H)(C[5]C[5]CH)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,5,6,6]C[5]H)(H)3	112.1610	0.000	1	112.1610	0.000	1	112.1610	0.000	1	112.1610	0.000	1	114.5388	8.568	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6,6]	C	4:3:4:3:	3:3:4:4:	4:1:1:1:	C[5,5,6,6]-4:N[5]-3:C-4:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]Ir)(CH3)(COO)	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,5,6,6]C[5,6,6a]2C[5])(C[5]N[5]CC)	C(C[5]C[5,5,6,6]N[5]C)(H)3	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]Ir)(CH3)(COO){7|C<3>}	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,5,6,6]C[5,6,6a]2C[5])(C[5]N[5]CC){1|Ir<8>,9|C<3>}	C(C[5]C[5,5,6,6]N[5]C)(H)3	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	114.5388	8.568	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[5,5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:O[5,6]-2:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6,6]C[5,6,6]C[5,6]O[5,6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6,6](C[5,6,6]C[5,6,6]C[5]H)(C[5,6]C[5,5,6,6]HH)(O[5,6]C[5,5,6,6])(C[5]C[5]CH)	C(C[5]C[5,5,6,6]C[5]H)(H)3	C[5](C[5,5,6,6]C[5,6,6]C[5,6]O[5,6])(C[5]C[5]HH)(CH3)(H){3|C<4>,5|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6,6]C[5]H)(C[5,6]C[5,5,6,6]HH)(O[5,6]C[5,5,6,6])(C[5]C[5]CH){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6,6]C[5]H)(H)3	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	114.5388	8.568	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5,5,6,6]-4:C[5]-4:C-4:H-1:	C[3x5,6,6]-4:C[5,5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6,6]C[3x5,6,6]C[5,5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5,5,6,6](C[3x5,6,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,5]O[5,6]H)(C[5]C[5]CH)(C[6]N[6]O)	C(C[5]C[5,5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6,6]C[3x5,6,6]C[5,5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|H<1>,1|N<3>,1|O<2>,2|O<1>,3|C<4>}	C[5,5,6,6](C[3x5,6,6]C[3x5,6]C[5,6]C[5])(C[5,5,6]C[5,5]O[5,6]H)(C[5]C[5]CH)(C[6]N[6]O){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,5,6,6]C[5]H)(CH3)2(H)	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	114.5388	8.568	6	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	N[5,5]-3:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5,5]C[5,5,6]N[5,5])(C[5,5,6]C[5,5,6]2H)(CF3)2	C[5,5,6](C[5,5,6]C[4,5,6]C[5,5]H)(C[5,5,6]C[5,5,6]N[5,5]H)(C[5]N[5,5]CC)(H)	C(C[5]C[5,5,6]N[5,5]C)(F)3	C[5](N[5,5]C[5,5,6]N[5,5])(C[5,5,6]C[5,5,6]2H)(CF3)2{3|H<1>,6|C<4>}	C[5,5,6](C[5,5,6]C[4,5,6]C[5,5]H)(C[5,5,6]C[5,5,6]N[5,5]H)(C[5]N[5,5]CC)(H){4|C<4>,4|H<1>}	C(C[5]C[5,5,6]N[5,5]C)(F)3	110.8307	4.507	4	110.8307	20.313	4	110.8183	17.564	8	110.8183	17.564	8	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	N[5,5]-3:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5,5]C[5,5,6]N[5,5])(C[5,5,6]C[5,5,6]2H)(CF3)2	C[5,5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5,5]CC)(H)	C(C[5]C[5,5,6]N[5,5]C)(F)3	C[5](N[5,5]C[5,5,6]N[5,5])(C[5,5,6]C[5,5,6]2H)(CF3)2{1|C<3>,3|H<1>,5|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5,5]CC)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5,6]N[5,5]C)(F)3	110.8057	4.546	4	110.8057	20.669	4	110.8183	17.564	8	110.8183	17.564	8	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:2:4:3:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6,6]-4:O[5]-2:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6,6]C[6]O[5])(O[5]C[5])(CH3)(H)	C[5,5,6](C[5,5,6,6]C[5,6,6]C[6,6]C[5])(O[5]C[5,6,6])(C[5]O[5]CH)(C[6]O[6]O)	C(C[5]C[5,5,6]O[5]H)(H)3	C[5](C[5,5,6]C[5,5,6,6]C[6]O[5])(O[5]C[5])(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|O<1>}	C[5,5,6](C[5,5,6,6]C[5,6,6]C[6,6]C[5])(O[5]C[5,6,6])(C[5]O[5]CH)(C[6]O[6]O){1|O<1>,2|C<3>,4|C<4>}	C(C[5]C[5,5,6]O[5]H)(H)3	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:3:4:2:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6,6]-4:C[5]-3:C[5]-4:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6,6]C[5]O[6])(O[5]C[5])(CH3)(H)	C[5,5,6](C[5,5,6,6]C[3x6]C[5,6]C[5])(C[5]C[5,6]O)(C[5]O[5]CH)(O[6]C[6,6])	C(C[5]C[5,5,6]O[5]H)(H)3	C[5](C[5,5,6]C[5,5,6,6]C[5]O[6])(O[5]C[5])(CH3)(H){1|C<3>,2|O<1>,3|C<4>}	C[5,5,6](C[5,5,6,6]C[3x6]C[5,6]C[5])(C[5]C[5,6]O)(C[5]O[5]CH)(O[6]C[6,6]){1|H<1>,1|O<1>,2|C<3>,5|C<4>}	C(C[5]C[5,5,6]O[5]H)(H)3	120.5020	0.000	1	120.5020	0.000	1	120.5020	0.000	1	120.5020	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CHHO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]CH)(H)	C(C[5]C[5,5,6]O[5]H)(OC)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CHHO)(H){3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]CH)(H){2|C<4>,6|H<1>}	C(C[5]C[5,5,6]O[5]H)(OC)(H)2	110.2790	0.000	1	110.2790	0.000	1	114.4915	35.490	2	114.4915	35.490	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CHHO)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,5,6]C[5,5,6]C[5]H)(C[5]O[5]CH)(H)	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CHHO)(H){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,5,6]C[5,5,6]C[5]H)(C[5]O[5]CH)(H){2|Cl<1>,1|C<3>,1|O<1>,2|O<2>}	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	118.7040	0.000	1	118.7040	0.000	1	114.4915	35.490	2	114.4915	35.490	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CCHH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]CH)(H)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CCHH)(H){3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]CH)(H){2|C<4>,6|H<1>}	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:4:4:2:	4:2:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:O[5]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5,6]C[5,5,6,6]C[6]O[5])(O[5]C[5,6])(CHHO)(H)	C[5,5,6](C[5,5,6,6]C[5,6]2C[6])(C[5]O[5]CH)(C[6]C[6]HH)(O[5]C[5,6])	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	C[5](C[5,5,6]C[5,5,6,6]C[6]O[5])(O[5]C[5,6])(CHHO)(H){1|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6,6]C[5,6]2C[6])(C[5]O[5]CH)(C[6]C[6]HH)(O[5]C[5,6]){1|C<4>,2|C<3>,8|H<1>}	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	116.1660	0.000	1	116.1660	0.000	1	116.1660	0.000	1	116.4275	0.137	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:1:	4:4:4:2:	4:2:1:1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:O[5]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(O[5]C[5])(CHHO)(H)	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5]O[5]CH)(C[6]C[6]HH)(O[5]C[5])	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(O[5]C[5])(CHHO)(H){1|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5]2C[6])(C[5]O[5]CH)(C[6]C[6]HH)(O[5]C[5]){1|C<3>,1|C<4>,9|H<1>}	C(C[5]C[5,5,6]O[5]H)(OH)(H)2	116.6890	0.000	1	116.6890	0.000	1	116.6890	0.000	1	116.4275	0.137	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:2:	4:4:4:1:	4:2:1:1:	C[5,5,6]-4:O[5]-2:C-4:O-2:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:S-2:F-1:F-1:	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CFFS)(OH)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]CO)(H)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CFFS)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]O[5]CO)(H){1|C<3>,1|O<1>,4|H<1>}	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:3:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C-4:C-3:	C[5,6]-4:C[5,6]-4:O[5]-2:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]2O[5])(O[5]C[5])(CH3)(CHH)	C[5,5,6](C[5,6]C[5,6a]O[6]H)(C[5,6]C[6,6a]C[5]H)(O[5]C[5,6a])(C[5]O[5]CC)	C(C[5]C[5,5,6]O[5]C)(H)3	C[5](C[5,5,6]C[5,6]2O[5])(O[5]C[5])(CH3)(CHH){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,5,6](C[5,6]C[5,6a]O[6]H)(C[5,6]C[6,6a]C[5]H)(O[5]C[5,6a])(C[5]O[5]CC){1|O<1>,4|C<3>}	C(C[5]C[5,5,6]O[5]C)(H)3	112.8300	0.000	1	112.8300	0.000	1	112.8300	0.000	1	112.8300	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:O[5]-2:C-4:C-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(O[5]C[4,5,5,6])(CH3)2	C[5,5,6](C[3x5,6]C[4,5,5,6]C[5,5]Br)(C[5,6]C[5,5,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5,6]O[5]C)(H)3	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(O[5]C[4,5,5,6])(CH3)2{1|Br<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,5,6](C[3x5,6]C[4,5,5,6]C[5,5]Br)(C[5,6]C[5,5,6]HH)(C[5]O[5]CC)(H){1|Br<1>,1|C<4>,3|O<2>}	C(C[5]C[5,5,6]O[5]C)(H)3	113.5660	0.167	2	113.5660	0.028	2	113.5660	0.028	2	113.5660	0.028	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5,5]-4:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]H)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]O)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]H)(CH3)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[5,5,6](C[5,6]C[5,6]O)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.0170	0.000	1	116.0170	0.000	1	116.0170	0.000	1	116.0170	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,6]-3:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(CH3)(H){1|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[6]O[5])(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	118.0630	0.000	1	118.0630	0.000	1	118.0630	0.000	1	117.5545	2.345	6	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,6a]-3:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(H){2|C<3>,2|C<4>,2|N<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	117.9567	0.306	3	117.9567	0.094	3	118.1815	0.265	4	117.5545	2.345	6	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,6a]-3:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]O[5]O)(CH3)(H)	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]O[5]O)(CH3)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	118.8560	0.000	1	118.8560	0.000	1	118.1815	0.265	4	117.5545	2.345	6	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5,5]-3:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)(H){3|C<4>,5|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	114.5380	0.000	1	114.5380	0.000	1	114.5380	0.000	1	117.5545	2.345	6	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CH3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	110.4970	0.000	1	110.4970	0.000	1	110.4970	0.000	1	110.4970	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(C[5]C[5,5,6]O)(CCHH)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[3x5,6]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(C[5]C[5,5,6]O)(CCHH)(H){3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[3x5,6]C[5]H)(C[5]C[5]CH)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	113.3690	0.281	2	113.3690	0.079	2	113.3690	0.079	2	113.9970	1.223	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCHH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H){1|C<3>,6|H<1>}	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	115.2530	0.000	1	115.2530	0.000	1	115.2530	0.000	1	113.9970	1.223	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCHH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CHHO)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCHH)(H){3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H){2|C<4>,6|H<1>}	C(C[5]C[5,5,6]C[5]H)(CHHO)(H)2	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	112.0800	0.000	1	112.1627	0.005	3	112.1627	0.005	3	112.1627	0.005	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	112.2040	0.020	2	112.1627	0.005	3	112.1627	0.005	3	112.1627	0.005	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:1:	4:4:4:2:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]2)(CCCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]2)(CCCO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	113.7240	0.000	1	113.7240	0.000	1	113.7240	0.000	1	113.7240	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:2:	4:4:4:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[6]-4:C[5]-4:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]H)(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(C[5]C[5]CH)(O[5]C[5])	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]H)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(C[5]C[5]CH)(O[5]C[5]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	112.1800	0.000	1	112.1800	0.000	1	112.1800	0.000	1	112.1800	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[3x5,6]-4:C[5]-4:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5,6]C[5]C[6])(C[5]O[5]O)(CH3)(H)	C[5,5,6](C[3x5,6]C[5,5,6]N[5,6]O[5])(C[5]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[3x5,6]C[5]C[6])(C[5]O[5]O)(CH3)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]N[5,6]O[5])(C[5]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	118.7695	0.581	2	118.7695	0.337	2	118.7695	0.337	2	118.7695	0.337	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)(H){3|C<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	118.3460	0.000	1	118.3460	0.000	1	118.3460	0.000	1	118.3460	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(CCHH)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[5]N[5]CH)	C(C[5]C[5,5,6]N[5]H)(CCCO)(H)2	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(CCHH)(H){3|C<4>,7|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[5]N[5]CH){2|C<4>,7|H<1>}	C(C[5]C[5,5,6]N[5]H)(CCCO)(H)2	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:3:4:3:	3:3:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-3:C-4:C-3:	C[5,6a]-3:C[5,5,6]-3:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(COO)	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]N[5])(C[5]C[5]CC)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(COO){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,6]N[5])(C[5]C[5]CC)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	117.2960	0.000	1	117.2960	0.000	1	117.2960	0.000	1	117.2960	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5,5]-4:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]O)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[5,5,6](C[5,6]C[5,6]O)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]O)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HO)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[5,6]O)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HO){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:O[5,6]-2:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(O[5,6]C[5,6])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,5|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(O[5,6]C[5,6])(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.0973	0.557	4	115.0973	0.310	4	115.0973	0.310	4	115.0973	0.310	4	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:N[5,5]-3:C[5]-4:C[6]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HH)(CCHH)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]C[5,5,6]C[5]H)(CH3)(H)2	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(C[5]C[5]CH)(C[6]C[6]H){1|O<1>,2|C<3>,8|H<1>}	C(C[5]C[5,5,6]C[5]H)(CH3)(H)2	115.6510	0.000	1	115.6510	0.000	1	115.6510	0.000	1	115.6510	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]Br2)(CH3)(H)	C[5,5,6](C[5,5,6]C[3x5]C[5,6]Br)(C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]Br2)(CH3)(H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,5,6](C[5,5,6]C[3x5]C[5,6]Br)(C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]CH)(H){2|Br<1>,1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.0010	0.000	1	115.0010	0.000	1	115.0010	0.000	1	115.0010	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:S[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]S[5]CH)(H)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]S[5]CH)(H){1|C<3>,1|C<4>,2|O<1>,5|H<1>}	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	116.9695	0.893	2	116.9695	0.798	2	116.9695	0.798	2	116.9695	0.798	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:3:	4:3:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	117.8280	0.000	1	117.8280	0.000	1	117.8280	0.000	1	117.8280	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:3:	4:3:2:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	114.8613	0.267	3	114.8613	0.071	3	114.8613	0.071	3	114.8613	0.071	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:3:	4:3:3:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]C[5]O){1|C<3>,8|H<1>}	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C[3]-4:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	116.8730	0.000	1	116.8730	0.000	1	116.8730	0.000	1	116.8730	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:3:	4:4:2:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]O[5]H)(CCHO)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]O[5]H)(CCHO)(H){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	118.8610	0.000	1	118.8610	0.000	1	118.8610	0.000	1	118.8610	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:S[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]S[5])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]S[5])(C[5]C[5]HH)(CH3)(H){2|O<1>,4|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO){3|C<4>,7|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.4900	0.000	1	116.4900	0.000	1	116.4900	0.000	1	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[3,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[5,5,6](C[5,5,6]C[3,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){2|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.9910	0.000	1	115.9910	0.000	1	115.8816	0.369	12	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.0570	0.000	1	116.0570	0.000	1	115.8816	0.369	12	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HO)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HO)(C[6]C[6]HH){1|C<3>,2|C<4>,7|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.1570	0.000	1	115.1320	0.001	2	115.8816	0.369	12	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HO)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]HO)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.1070	0.000	1	115.1320	0.001	2	115.8816	0.369	12	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5]C[6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,5,6](C[5,5,6]C[5]C[6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.7590	0.000	1	116.0334	0.387	8	115.8816	0.369	12	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5]C[6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[5,5,6](C[5,5,6]C[5]C[6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){2|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.9297	0.593	7	116.0334	0.387	8	115.8816	0.369	12	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[6]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(C[5]C[5]HH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.4055	0.337	2	116.4055	0.114	2	116.4055	0.114	2	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,6|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.0710	0.000	1	116.4714	2.576	8	116.4714	2.576	8	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	114.5810	1.461	2	116.4714	2.576	8	116.4714	2.576	8	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	117.8330	0.000	1	116.4714	2.576	8	116.4714	2.576	8	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH){1|O<2>,3|C<4>,6|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.7480	0.000	1	116.4714	2.576	8	116.4714	2.576	8	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,5]C[5]2H)(C[5]C[5]CH)(C[6]C[6]HH){3|C<4>,7|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	117.6523	0.582	3	116.4714	2.576	8	116.4714	2.576	8	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[5]C[5]HH){2|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	117.6630	0.000	1	117.6630	0.000	1	117.0675	0.709	2	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH){2|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.4720	0.000	1	116.4720	0.000	1	117.0675	0.709	2	116.2314	1.099	25	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3)	C(C[5]C[5,5,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H){3|C<4>,4|O<2>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CH)(CH3){2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5,6]C[5]H)(CH3)2(H)	118.8580	0.000	1	118.8580	0.000	1	118.8580	0.000	1	118.8580	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:2:	4:2:4:3:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[3x5]-4:O[5,6]-2:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH)	C[5,5,6](C[3x5]C[5,5]2H)(O[5,6]C[5,6,6])(C[5]C[5]CO)(C[6]C[6]O)	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,5,6](C[3x5]C[5,5]2H)(O[5,6]C[5,6,6])(C[5]C[5]CO)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,5,6]C[5]O)(H)3	113.9420	0.000	2	113.9420	0.000	2	113.9420	0.000	2	113.9420	0.000	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:2:	4:2:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[3x5]-4:O[5,6]-2:C[6]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH)	C[5,5,6](C[3x5]C[5,5]2H)(O[5,6]C[5,6,6])(C[6]C[6]BrH)(C[5]C[5]CO)	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH){1|Br<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[3x5]C[5,5]2H)(O[5,6]C[5,6,6])(C[6]C[6]BrH)(C[5]C[5]CO){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,5,6]C[5]O)(H)3	115.3990	0.000	2	115.3990	0.000	2	115.3990	0.000	2	114.3663	3.199	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:2:	4:2:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:O[5,6]-2:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,5,6]HH)(CH3)(OH)	C[5,5,6](C[5,6]C[5]C[6]H)(O[5,6]C[5,5,6])(C[5]C[5]CO)(C[5]C[5]HH)	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,5,6]HH)(CH3)(OH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5,5,6](C[5,6]C[5]C[6]H)(O[5,6]C[5,5,6])(C[5]C[5]CO)(C[5]C[5]HH){1|C<3>,1|C<4>,2|O<2>,6|H<1>}	C(C[5]C[5,5,6]C[5]O)(H)3	112.3010	0.000	1	112.3010	0.000	1	112.3010	0.000	1	114.3663	3.199	3	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[3x5,6]-4:C[5,5,6]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)(OH)	C[5,5,6](C[3x5,6]C[5,5,3x6]C[3x5,6]O)(C[5,5,6]C[5,5,6,6]C[5]O)(C[5]C[5]CO)(OH)	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)(OH){2|H<1>,2|O<2>,3|C<4>}	C[5,5,6](C[3x5,6]C[5,5,3x6]C[3x5,6]O)(C[5,5,6]C[5,5,6,6]C[5]O)(C[5]C[5]CO)(OH){1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]O)(H)3	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:2:	4:4:4:4:	4:4:4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3)	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){1|H<1>,3|C<4>,3|O<2>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]H)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	117.1560	0.000	1	117.1560	0.000	1	117.4495	0.172	2	117.4495	0.172	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:2:	4:4:4:4:	4:4:4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[3x5,6]-4:C[5,6,6]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3)	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){3|C<4>,4|O<2>}	C[5,5,6](C[3x5,6]C[5,5,6,6]C[5,5,6]O)(C[5,6,6]C[6,6]O[5,6]O)(C[5]C[5]CO)(CH3){2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	117.7430	0.000	1	117.7430	0.000	1	117.4495	0.172	2	117.4495	0.172	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:3:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CC)(H)	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CC)(H){1|C<3>,1|O<1>,6|H<1>}	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:4:	2:4:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	O[5,6]-2:C[5,5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]O[5,6]C[6])(C[5]C[5]HO)(CH3)2	C[5,5,6](O[5,6]C[5,6,6])(C[5,5]C[5]2H)(C[5]C[5]CC)(C[6]C[6]HO)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,5]O[5,6]C[6])(C[5]C[5]HO)(CH3)2{2|O<2>,3|C<4>,3|H<1>}	C[5,5,6](O[5,6]C[5,6,6])(C[5,5]C[5]2H)(C[5]C[5]CC)(C[6]C[6]HO){2|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	112.8670	2.550	4	112.8670	6.504	4	112.8670	6.504	4	112.8670	6.504	4	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:4:	3:2:4:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-3:O[5,6]-2:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HO)(CH3)2	C[5,5,6](C[5,6]C[5]C[6])(O[5,6]C[5,6,6])(C[5]C[5]CC)(C[5]C[5]HO)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,5,6](C[5,6]C[5]C[6])(O[5,6]C[5,6,6])(C[5]C[5]CC)(C[5]C[5]HO){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	113.3925	6.025	2	113.3925	36.304	2	113.3925	36.304	2	113.3925	36.304	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-3:C[5,6]-4:O[5]-2:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2	C[5,5,6](C[5,6,6]C[5,6]C[6,6])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[5]C[5]CC)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,3|C<3>,3|C<4>}	C[5,5,6](C[5,6,6]C[5,6]C[6,6])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[5]C[5]CC){2|C<3>,4|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	111.3445	3.403	2	111.4698	6.309	6	111.4698	6.309	6	111.4698	6.309	6	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-3:C[5,6]-4:O[5]-2:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2	C[5,5,6](C[5,6,6]C[5,6]C[6,6])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[5]C[5]CC)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,3|C<3>,3|C<4>}	C[5,5,6](C[5,6,6]C[5,6]C[6,6])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[5]C[5]CC){3|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	111.5325	2.576	4	111.4698	6.309	6	111.4698	6.309	6	111.4698	6.309	6	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[6]O[5])(C[5]C[5,6]CC)(C[6]C[6]O)	C(C[5]C[5,5,6]C[5,6]C)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]2H)(C[5,6]C[6]O[5])(C[5]C[5,6]CC)(C[6]C[6]O){2|C<3>,3|H<1>,5|C<4>}	C(C[5]C[5,5,6]C[5,6]C)(H)3	112.4285	0.573	2	112.4285	0.329	2	112.4285	0.329	2	112.4285	0.329	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5,6]-4:O[5]-2:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2	C[5,5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[5]C[5]CC)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2{2|H<1>,3|C<3>,3|C<4>}	C[5,5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[5]C[5]CC){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	111.8595	2.357	2	111.8595	5.554	2	111.8595	5.554	2	111.8595	5.554	2	114.7820	8.798	109	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	3:4:2:2:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:C[5a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(CC[5a]HH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(O[5]C[5])	C(C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(CC[5a]HH)(H){1|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(O[5]C[5]){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]O[5a])(H)2	115.8100	0.000	1	115.8100	0.000	1	115.8100	0.000	1	115.8100	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	3:4:3:3:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[5]C[5]C)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H){1|H<1>,1|O<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[5]C[5]C){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	116.0160	0.000	1	116.0160	0.000	1	116.0160	0.000	1	116.0160	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	3:4:3:4:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[5]C[5]CH)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[5]C[5]CH){1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	118.2640	0.000	1	118.2640	0.000	1	118.2640	0.000	1	118.2640	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	3:4:4:4:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(CH3)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5,6a]C[5,5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(CH3)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5,5]H)(H)3	116.4480	0.000	1	116.4480	0.000	1	116.4480	0.000	1	116.4480	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:2:4:3:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(CCHH)(H)	C[5,5](C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(CCHH)(H){1|O<2>,1|S<4>,3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,2|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	117.0840	0.000	1	117.0840	0.000	1	117.0840	0.000	1	117.0840	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5]-4:O[5]-2:C[5]-4:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(CCHH)(H)	C[5,5](C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]C[5]HH)(C[5]C[5]HO)	C(C[5]C[5,6a]C[5,5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(CCHH)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]C[5]HH)(C[5]C[5]HO){2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,5]H)(CCHH)(H)2	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	116.5830	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:2:1:	4:2:1:1:	N[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CHHO)(H)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]N[5,6a]CH)(O[5]C[5])(H)	C(C[5]N[5,6a]C[5,5]H)(OH)(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]N[5,6a]CH)(O[5]C[5])(H){2|C<3>,2|C<4>}	C(C[5]N[5,6a]C[5,5]H)(OH)(H)2	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:2:1:	4:4:2:1:	N[5,5a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,5]O[5]H)(CCHO)(H)	C[5,5](C[5,5]C[5,5a]O[5]H)(C[5]N[5,5a]CH)(O[5]C[5])(H)	C(C[5]N[5,5a]C[5,5]H)(CH3)(OH)(H)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,5]O[5]H)(CCHO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[5,5a]O[5]H)(C[5]N[5,5a]CH)(O[5]C[5])(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5]N[5,5a]C[5,5]H)(CH3)(OH)(H)	110.4060	0.000	1	110.4060	0.000	1	110.4060	0.000	1	110.4060	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:2:3:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCHH)(H)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CH)(N[5]C[5])(COO)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCHH)(H){1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CH)(N[5]C[5])(COO){1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	114.8030	0.000	1	114.8030	0.000	1	114.8030	0.000	1	114.8030	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(C[5]C[5]O)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(C[5]C[5]O)(H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	118.1110	0.000	1	118.1110	0.000	1	117.1890	0.663	8	116.9822	0.965	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(C[5]O[5]O)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(C[5]O[5]O)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	117.0573	0.782	7	117.0573	0.612	7	117.1890	0.663	8	116.9822	0.965	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	N[5,5a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5](N[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]N[5]H)(CC[5]HH)(H)	C[5,5](C[5,5]N[5,5a]C[5]H)(C[5]N[5,5a]CH)(N[5]N[5]C)(H)	C(C[5]N[5,5a]C[5,5]H)(C[5]C[5]2)(H)2	C[5](N[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]N[5]H)(CC[5]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C[5,5](C[5,5]N[5,5a]C[5]H)(C[5]N[5,5a]CH)(N[5]N[5]C)(H){1|H<1>,4|C<3>}	C(C[5]N[5,5a]C[5,5]H)(C[5]C[5]2)(H)2	115.3280	0.000	1	115.3280	0.000	1	115.3280	0.000	1	116.9822	0.965	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(N[5]C[6a]O[5])(H)	C(C[5]C[5,6a]C[5,5]H)(CHSS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(N[5]C[6a]O[5])(H){1|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CHSS)(H)2	112.1920	0.000	1	112.1920	0.000	1	112.1920	0.000	1	112.1920	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:2:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CH3)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(N[5]C[5]H)(CN)	C(C[5]C[5,6a]C[5,5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CH3)(H){2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(N[5]C[5]H)(CN){2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,5]H)(H)3	114.0310	0.000	2	114.0310	0.000	2	114.0310	0.000	2	114.0310	0.000	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:3:	4:1:1:1:	C[5]-3:C[5,5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(CH3)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]H)(C[5]C[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(CH3)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]H)(C[5]C[5]O){2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:3:3:	4:4:1:1:	N[5,5]-3:C[5,5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(CCHH)(H)	C[5,5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CH)(C[5]C[5,6a]O)2	C(C[5]C[5,5]N[5,5]H)(CCCH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>,3|O<1>}	C[5,5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CH)(C[5]C[5,6a]O)2{1|C<4>,5|C<3>}	C(C[5]C[5,5]N[5,5]H)(CCCH)(H)2	117.5190	0.000	1	117.5190	0.000	1	117.5190	0.000	1	117.5190	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:1:	4:4:4:3:	4:1:1:1:	C[5]-3:C[5,5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(CH3)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)2(C[5]C[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(CH3)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)2(C[5]C[5]O){2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:2:	3:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CH3)(OH)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H)	C(C[5]C[5,6a]C[5,5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CH3)(OH){1|C<4>,2|H<1>,3|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]C[5,5]O)(H)3	113.0950	0.000	1	113.0950	0.000	1	113.0950	0.000	1	113.0950	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:2:	3:4:3:1:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OC[6])	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H)	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OC[6]){1|C<4>,2|H<1>,3|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	114.6080	0.000	1	114.6080	0.000	1	114.6612	0.422	4	114.6612	0.422	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:2:	3:4:3:1:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]C[6])(H)	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH){1|H<1>,2|C<4>,3|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]C[6])(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	115.3930	0.000	1	115.3930	0.000	1	114.6612	0.422	4	114.6612	0.422	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:2:	3:4:3:1:	4:4:1:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H)	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]H)(CC[6]HH)(OH){1|C<4>,2|H<1>,3|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5,5]O)(C[6]N[6,6a]C[6]H)(H)2	114.3220	0.706	2	114.3220	0.498	2	114.6612	0.422	4	114.6612	0.422	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:2:	3:4:3:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CH3)(OH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[5]C[5,6a]O)(C[5]C[5]C)	C(C[5]C[5,6a]C[5,5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CH3)(OH){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CO)(C[5]C[5,6a]O)(C[5]C[5]C){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]O)(H)3	114.7930	0.000	1	114.7930	0.000	1	114.7930	0.000	1	114.7930	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:2:	4:3:4:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:O-2:	C[5]-4:C[5]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3)(OH)	C[5,5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,6a]C[5,5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3)(OH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5,5]O)(H)3	112.6670	0.380	2	112.6670	0.145	2	112.6670	0.145	2	112.6670	0.145	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:4:	3:4:2:3:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:C-4:	N[5,5]-3:C[5]-4:O[5]-2:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]O[5]C)(CH3)2	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(O[5]C[5])(CCH)	C(C[5]C[5,6a]C[5,5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]O[5]C)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(O[5]C[5])(CCH){2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,5]C)(H)3	111.9227	1.131	6	111.9227	1.278	6	111.9227	1.278	6	111.9227	1.278	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:4:	4:3:4:2:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:C-4:	C[5]-4:N[5]-3:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(CH3)2	C[5,5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[5]C[5]HH)(O[5]N[5])	C(C[5]C[5,6a]C[5,5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(CH3)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[5]C[5]HH)(O[5]N[5]){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]C)(H)3	111.6725	1.597	2	111.6725	2.552	2	111.6725	2.552	2	111.6725	2.552	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CH3)2	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CC)(O[5]B[5])(H)	C(C[5]C[5,6a]C[5,5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CH3)2{1|B<3>,1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CC)(O[5]B[5])(H){1|C<4>,2|C<3>}	C(C[5]C[5,6a]C[5,5]C)(H)3	110.8312	2.625	8	110.9265	7.272	28	110.9265	7.272	28	110.9265	7.272	28	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6a]-3:C[5,5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CH3)2	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CC)(O[5]B[5])(H)	C(C[5]C[5,6a]C[5,5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CH3)2{1|B<3>,1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CC)(O[5]B[5])(H){3|C<3>}	C(C[5]C[5,6a]C[5,5]C)(H)3	110.9646	2.791	20	110.9265	7.272	28	110.9265	7.272	28	110.9265	7.272	28	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:3:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]O[5]H)(H)3	116.9323	4.676	3	116.9323	21.864	3	116.9323	21.864	3	116.9323	21.864	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:3:2:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:N[5]-3:O[5]-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]HH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]O)(O[5]C[5])	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]HH)(H){1|C<4>,1|O<2>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	117.1040	0.000	1	117.1040	0.000	1	117.1040	0.000	1	117.1040	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:3:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]O[5]H)(H)3	113.7780	0.000	1	113.7780	0.000	1	113.7780	0.000	1	113.7780	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	N[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]N[5,6a]C[5,5]H)(O[5]C[5])(CHHO)(H)	C[5,5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C[5](C[5,5]N[5,6a]C[5,5]H)(O[5]C[5])(CHHO)(H){2|C<3>,2|H<1>,2|O<2>}	C[5,5](N[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(C[5]O[5]CH)(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C(C[5]C[5,5]O[5]H)(OC)(H)2	119.7610	0.000	1	119.7610	0.000	1	119.7610	0.000	1	119.7610	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]N[5])(C[5]O[5]CH)2(H)	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]N[5])(C[5]O[5]CH)2(H){1|O<1>}	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	117.3670	0.000	1	117.3670	0.000	1	118.0755	1.004	2	116.9970	3.991	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCHH)(H)	C[5,5](C[5,5]C[5]N[5])(C[5]O[5]CH)2(H)	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5,5](C[5,5]C[5]N[5])(C[5]O[5]CH)2(H){1|O<1>}	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	118.7840	0.000	1	118.7840	0.000	1	118.0755	1.004	2	116.9970	3.991	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CC[5]HH)(H)2	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]CH)(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,5]O[5]H)(CC[5]HH)(H)2	114.8400	0.000	1	114.8400	0.000	1	114.8400	0.000	1	116.9970	3.991	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]O[5]H)(F)3	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]CH)(C[5]N[5]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]O[5]H)(F)3	116.9220	0.000	1	116.9220	0.000	1	116.9220	0.000	1	119.5649	1.653	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,5]O[5]H)(H)3	119.6717	0.662	3	119.8953	0.767	8	119.8953	0.767	8	119.5649	1.653	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]H)(H)3	120.0294	1.031	5	119.8953	0.767	8	119.8953	0.767	8	119.5649	1.653	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CClHH)(H)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[6a]N[5])(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(Cl)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CClHH)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[6a]N[5])(C[5]O[5]CH)(H){1|C<4>,4|C<3>}	C(C[5]C[5,5]O[5]H)(Cl)(H)2	111.4050	0.000	1	111.4050	0.000	1	111.4050	0.000	1	115.0597	10.047	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5,5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]N[5])(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]N[5])(C[5]O[5]CH)(H){1|O<1>,2|C<3>}	C(C[5]C[5,5]O[5]H)(H)3	116.8870	0.242	2	116.8870	0.058	2	116.8870	0.058	2	115.0597	10.047	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:N[5,5]-3:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]N[5,5]H)(O[5]C[5])(CCHO)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CCHO)(OC)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]H)(CCHO)(OC)(H)	116.6365	0.278	2	116.6365	0.077	2	116.6365	0.077	2	116.6365	0.077	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-3:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]O)(O[5]C[5])(CH3)(H)	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5,6]O)(C[5]O[5]CH)(OH)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]O)(O[5]C[5])(CH3)(H){1|C<3>,2|C<4>,2|O<1>}	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5,6]O)(C[5]O[5]CH)(OH){1|C<3>,1|O<1>,5|C<4>}	C(C[5]C[5,5]O[5]H)(H)3	117.5990	2.408	2	118.2420	2.486	4	118.2420	2.486	4	118.2980	1.582	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-3:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]O)(O[5]C[5])(CH3)(H)	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5,6]O)(C[5]O[5]CH)(OH)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]O)(O[5]C[5])(CH3)(H){1|C<3>,2|C<4>,2|O<1>}	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5,6]O)(C[5]O[5]CH)(OH){1|O<1>,2|C<3>,4|C<4>}	C(C[5]C[5,5]O[5]H)(H)3	118.8850	0.066	2	118.2420	2.486	4	118.2420	2.486	4	118.2980	1.582	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C[5]-4:N[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[3,5]HN)(C[5]C[3,5]O)(C[5]O[5]CH)(N[5]C[5])	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>}	C[5,5](C[5]C[3,5]HN)(C[5]C[3,5]O)(C[5]O[5]CH)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,5]O[5]H)(H)3	118.4100	0.645	2	118.4100	0.416	2	118.4100	0.416	2	118.2980	1.582	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:3:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5]O[5]H)(H)3	121.6420	0.023	2	121.6420	0.001	2	121.6420	0.001	2	121.6420	0.001	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(O[5]C[5])(H){2|H<1>,2|O<1>}	C(C[5]C[5,5]O[5]H)(H)3	112.8150	0.000	1	112.8150	0.000	1	112.8150	0.000	1	112.8150	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:N[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5])(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){3|C<4>}	C(C[5]C[5,5]N[5]H)(OH)(H)2	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[3x5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[3x5]O[5]H)(O[5]C[5,5])(CHHO)(H)	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C[5](C[5,5]C[3x5]O[5]H)(O[5]C[5,5])(CHHO)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C(C[5]C[5,5]O[5]H)(OC)(H)2	111.6210	0.000	2	111.6210	0.000	2	111.9783	0.383	3	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[3x5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[3x5]O[5]H)(O[5]C[5,5])(CHHO)(H)	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OSi)(H)2	C[5](C[5,5]C[3x5]O[5]H)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]O[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OSi)(H)2	112.6930	0.000	1	112.6930	0.000	1	111.9783	0.383	3	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5,6]O[5]H)(O[5]C[5,6])(CHHO)(H)	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(C[5]O[5]CH)(O[5]C[5,6])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5,6]O[5]H)(O[5]C[5,6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(C[5]O[5]CH)(O[5]C[5,6])(H){1|C<3>,1|H<1>,2|N<3>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	113.0310	0.000	1	113.0310	0.000	1	114.6060	4.961	2	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5,6]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5,6]C[5,6]C[5]N[6])(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5,6]O[5]H)(O[5]C[5])(CHHO)(H){1|N<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]N[6])(C[5]O[5]CH)(O[5]C[5])(H){2|C<4>,6|H<1>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	116.1810	0.000	1	116.1810	0.000	1	114.6060	4.961	2	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(NN)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H){1|H<1>,1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]O[5]H)(NN)(H)2	111.2250	0.000	1	111.2250	0.000	1	111.2250	0.000	1	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5,5])(CHHO)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5,5])(CHHO)(H){1|H<1>,2|C<4>,2|O<2>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,3|C<4>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	113.5395	1.295	4	113.5395	1.678	4	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5,5])(CHHO)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OSi)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5,5])(CHHO)(H){1|H<1>,2|C<4>,2|O<2>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,3|C<4>}	C(C[5]C[5,5]O[5]H)(OSi)(H)2	113.6400	0.000	1	113.6400	0.000	1	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5,6])(CHHO)(H)	C[5,5](C[5,5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5,6])(CHHO)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|N<3>,3|C<4>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	114.3510	0.000	1	114.3510	0.000	1	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(O[5]N[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(O[5]N[5])(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	114.8520	0.000	1	114.8520	0.000	1	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|O<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	114.2170	0.000	1	114.2170	0.000	1	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OSi)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|O<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OSi)(H)2	113.1560	0.000	1	113.1560	0.000	1	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5,6])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	112.2430	0.000	1	112.2430	0.000	1	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OC)(H)2	114.8460	0.000	1	114.9108	2.038	6	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OC)(H)2	114.9238	1.596	5	114.9108	2.038	6	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	112.5070	0.000	1	114.5500	3.539	3	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	115.5715	0.904	2	114.5500	3.539	3	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OP)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OP)(H)2	114.6125	1.480	2	114.6125	2.190	2	114.2360	1.782	21	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHS)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(SC[6])(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHS)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5,5]O[5]H)(SC[6])(H)2	114.1415	1.469	2	114.1415	2.157	2	114.1415	2.157	2	113.8470	2.399	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:2:4:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:C-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(OC[6])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(OC[6])(CCHN)(H)	115.1520	0.000	1	115.1520	0.000	1	115.1520	0.000	1	115.1520	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	117.7135	0.285	2	117.7135	0.081	2	117.7135	0.081	2	114.6354	8.332	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	112.6610	0.000	1	113.0575	0.314	2	113.0575	0.314	2	114.6354	8.332	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	113.4540	0.000	1	113.0575	0.314	2	113.0575	0.314	2	114.6354	8.332	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CN[6]HH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(N[6]C[6]2)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CN[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]H)(N[6]C[6]2)(H)2	111.6350	0.000	1	111.6350	0.000	1	111.6350	0.000	1	114.6354	8.332	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]O[5]CH)(O[5]C[5])(H){2|C<4>,2|O<1>}	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	116.2300	0.000	1	116.2300	0.000	1	116.9247	0.417	3	116.9247	0.417	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(O[5]C[5])(H){1|C<4>,1|H<1>,2|O<1>}	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	117.0370	0.000	1	117.0370	0.000	1	116.9247	0.417	3	116.9247	0.417	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CSnHH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(CSnHH)(H)2	117.5070	0.000	1	117.5070	0.000	1	116.9247	0.417	3	116.9247	0.417	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]O[5]CH)(O[5]C[5,6])(H)	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]O[5]CH)(O[5]C[5,6])(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	117.6800	0.000	1	117.6800	0.000	1	116.6430	1.044	3	114.6896	5.539	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C[5,5](C[5,5]C[5]N[5]C)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CHHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]O[5]CH)(O[5]C[5])(H){1|C<4>,1|O<1>}	C(C[5]C[5,5]O[5]H)(CHHO)(OH)(H)	116.6120	0.000	1	116.6120	0.000	1	116.6430	1.044	3	114.6896	5.539	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	115.6370	0.000	1	115.6370	0.000	1	116.6430	1.044	3	114.6896	5.539	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[5]HO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[5]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	112.2887	0.548	3	112.2887	0.301	3	112.2887	0.301	3	114.6896	5.539	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[6]HO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[6]HO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	116.0320	0.000	1	116.0320	0.000	1	116.0320	0.000	1	114.6896	5.539	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:1:	4:4:4:2:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCCO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(CH3)2(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCCO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(CH3)2(OH)	119.0860	0.000	1	119.0860	0.000	1	119.0860	0.000	1	119.0860	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:2:	4:4:4:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:S-4:C-4:H-1:	C[5](C[5,5]C[5]O[5]2)(O[5]C[5,5])(CCHS)(H)	C[5,5](C[5]C[5,5]HH)(C[5]O[5]CH)(O[5]C[5])2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	C[5](C[5,5]C[5]O[5]2)(O[5]C[5,5])(CCHS)(H){2|H<1>,4|C<4>}	C[5,5](C[5]C[5,5]HH)(C[5]O[5]CH)(O[5]C[5])2{2|C<4>,4|H<1>}	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	112.0690	0.000	1	112.0690	0.000	1	112.0690	0.000	1	112.0690	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:2:4:	4:3:2:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3){1|H<1>,3|C<4>}	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	114.2160	0.000	1	114.2160	0.000	1	114.2160	0.000	1	114.2160	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CHHI)(H)	C[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]O[5]H)(H)2(I)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CHHI)(H){1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]C)(H){1|O<1>,4|H<1>}	C(C[5]C[5,5]O[5]H)(H)2(I)	116.0350	0.611	2	116.0350	0.373	2	116.0350	0.373	2	116.0350	0.373	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(N[5]C[5]S)(H)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>,1|S<4>,2|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(N[5]C[5]S)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:S[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]C)(H)	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	116.1140	1.079	6	116.1140	1.165	6	115.6381	3.132	8	115.6381	3.132	8	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:S[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H)	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	116.5200	0.000	1	114.2105	10.668	2	115.6381	3.132	8	115.6381	3.132	8	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:S[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H)	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>}	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	111.9010	0.000	1	114.2105	10.668	2	115.6381	3.132	8	115.6381	3.132	8	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:N[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[5]HO)(C[5]O[5]CH)(C[5]C[5]O)(N[5]C[5])	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](C[5]C[5]HO)(C[5]O[5]CH)(C[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]O[5]H)(H)3	117.8170	0.000	1	117.8170	0.000	1	117.8170	0.000	1	117.8170	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:2:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-3:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]O)(O[5]C[5,5])(CHHO)(H)	C[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]O[5]CH)(C[5]O[5]O)(OH)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[3x5]C[5]O)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|H<1>,1|O<1>,3|O<2>}	C[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]O[5]CH)(C[5]O[5]O)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:3:3:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N[5]-3:N[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5]N[5]2)(O[5]C[5])(CHHO)(H)	C[5,5](C[5]O[5]CH)(C[5]O[5]HH)(N[5]C[5]H)2	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5]N[5]2)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,1|S<1>,4|H<1>}	C[5,5](C[5]O[5]CH)(C[5]O[5]HH)(N[5]C[5]H)2{2|S<1>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[3x5]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5,6]H)(O[5]C[5,5])(CH3)(H)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[3x5]C[5,6]H)(O[5]C[5,5])(CH3)(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|O<1>,3|C<4>}	C(C[5]C[5,5]O[5]H)(H)3	113.8415	0.902	2	113.8415	0.813	2	113.8415	0.813	2	116.2546	5.404	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CH3)(H)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CH3)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[5]HH)(C[5]O[5]CH)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]O[5]H)(H)3	117.0120	0.000	1	117.0120	0.000	1	117.0120	0.000	1	116.2546	5.404	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CHHI)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5,5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(H)2(I)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CHHI)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5,5]HH)(C[5]O[5]CH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5]O[5]H)(H)2(I)	118.6800	0.000	1	118.6800	0.000	1	118.6800	0.000	1	116.2546	5.404	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2H)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CH3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2H)(C[5]O[5]CH)(H){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C(C[5]C[5,5]O[5]H)(H)3	117.8980	0.000	1	117.8980	0.000	1	117.8980	0.000	1	116.2546	5.404	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CHHO)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(OSi)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CHHO)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CH)(H){1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,5]O[5]H)(OSi)(H)2	116.1140	0.000	1	116.1140	0.000	1	116.1140	0.000	1	116.1140	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]O[5]CH)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(C[5]C[5,5]O[5]H)(COO)(H)2	120.9630	0.000	1	120.9630	0.000	1	119.7730	2.832	2	119.2733	2.165	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]O[5]CH)(H){1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5,5]O[5]H)(COO)(H)2	118.5830	0.000	1	118.5830	0.000	1	119.7730	2.832	2	119.2733	2.165	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]O[5]H)(CCO)(H)2	118.2740	0.000	1	118.2740	0.000	1	118.2740	0.000	1	119.2733	2.165	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C[5,5](C[5]C[5]O[5]H)(C[5,5]C[5]2C)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,5](C[5]C[5]O[5]H)(C[5,5]C[5]2C)(C[5]O[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5,5]O[5]H)(CC[5]CH)(H)2	115.2490	0.615	2	115.2490	0.378	2	115.2490	0.378	2	115.2490	0.378	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:N[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5])	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,3|C<4>}	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(C[5]C[5,5]O[5]H)(H)3	118.6830	0.000	1	118.6830	0.000	1	118.6830	0.000	1	118.6830	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:2:	4:4:4:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCCH)(H)	C[5,5](C[5]C[5]CC)(C[5]C[5]HO)(C[5]O[5]CH)(O[5]C[5])	C(C[5]C[5,5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,5](C[5]C[5]CC)(C[5]C[5]HO)(C[5]O[5]CH)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]O[5]H)(CCHO)(CH3)(H)	126.1830	0.000	1	126.1830	0.000	1	126.1830	0.000	1	126.1830	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H)	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]H)	C(C[5]C[5,5]O[5]H)(H)3	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]O[5]H)(H)3	118.5530	0.000	1	118.5530	0.000	1	118.5530	0.000	1	118.5530	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:3:	4:2:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CHHO)(H)	C[5,5](C[5]C[5]HH)2(C[5]O[5]CH)(N[5]O[5]C)	C(C[5]C[5,5]O[5]H)(OH)(H)2	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CHHO)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]O[5]CH)(N[5]O[5]C){1|O<1>,2|H<1>}	C(C[5]C[5,5]O[5]H)(OH)(H)2	118.4210	0.000	1	118.4210	0.000	1	118.4210	0.000	1	118.4210	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:3:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]C[5,5])(CCHH)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(C[5]O[5]CH)(N[5]O[5]C)	C(C[5]C[5,5]O[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]C[5,5])(CCHH)(H){2|C<4>,3|O<2>,4|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(C[5]O[5]CH)(N[5]O[5]C){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]H)(CCHO)(H)2	121.0070	0.000	1	121.0070	0.000	1	121.0070	0.000	1	119.8010	2.909	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:1:	4:4:4:3:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]3)(O[5]C[5])(CCHH)(H)	C[5,5](C[5]C[5]HH)2(C[5]O[5]CH)(C[5]C[5]O)	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]3)(O[5]C[5])(CCHH)(H){1|O<1>,4|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]O[5]CH)(C[5]C[5]O){3|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	118.5950	0.000	1	118.5950	0.000	1	118.5950	0.000	1	119.8010	2.909	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	3:4:2:4:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|C<3>,1|C<4>,1|O<1>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<4>,1|H<1>,2|O<1>}	C(C[5]C[5,5]O[5]O)(H)3	114.5680	0.000	1	115.4554	0.899	10	115.4554	0.899	10	115.4554	0.899	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	3:4:2:4:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|O<1>,2|C<3>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<3>,2|O<1>}	C(C[5]C[5,5]O[5]O)(H)3	115.3670	0.000	1	115.4554	0.899	10	115.4554	0.899	10	115.4554	0.899	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	3:4:2:4:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|O<1>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]O[5]O)(H)3	115.6397	1.077	7	115.4554	0.899	10	115.4554	0.899	10	115.4554	0.899	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	3:4:2:4:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]N[5,5]O[5]C)(O[5]C[5])(CH3)(OC){1|O<1>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]O[5]CO)(O[5]C[5])(CH3){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,5]O[5]O)(H)3	115.1410	0.000	1	115.4554	0.899	10	115.4554	0.899	10	115.4554	0.899	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	3:4:4:1:	4:4:4:4:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]C[5])(CC3)(OH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]O[5]CO)(H)	C(C[5]C[5,5]O[5]O)(CH3)3	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]C[5])(CC3)(OH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]O[5]CO)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,5]O[5]O)(CH3)3	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	4:3:4:1:	4:4:4:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6,6]O)(C[5]O[5]CO)(H)	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH){1|H<1>,1|O<1>,4|C<4>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6,6]O)(C[5]O[5]CO)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	115.0520	0.000	1	115.0520	0.000	1	115.0520	0.000	1	115.0520	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CH3)(OH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CH3)(OH){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]CO)(O[5]C[5])(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]O)(H)3	116.2740	0.000	1	116.2740	0.000	1	116.2740	0.000	1	116.2740	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	4:4:2:2:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]O)(O[5]C[5])(CCHH)(OH)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(O[5]C[5])(OH)	C(C[5]C[5,5]O[5]O)(CC3)(H)2	C[5](C[5,5]C[5,5]O[5]O)(O[5]C[5])(CCHH)(OH){1|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(O[5]C[5])(OH){3|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]O)(CC3)(H)2	114.1810	0.000	1	114.1810	0.000	1	114.1810	0.000	1	114.1810	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	4:4:3:4:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(CH3)(OH)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]O[5]O)(CH3)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]C)(O[5]C[5])(CH3)(OH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CO)(C[5]O[5]O)(CH3){2|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]O)(H)3	117.1090	0.191	2	117.1090	0.036	2	117.1090	0.036	2	117.1090	0.036	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5,6]H)(O[5]C[5,6])(CH3)(OH)	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(C[5,6]C[5,6,6]C[6]H)(C[5]O[5]CO)(H)	C(C[5]C[5,5]O[5]O)(H)3	C[5](C[5,5]C[5,5,6]C[5,6]H)(O[5]C[5,6])(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(C[5,6]C[5,6,6]C[6]H)(C[5]O[5]CO)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]O)(H)3	117.7840	0.000	1	117.7840	0.000	1	117.7840	0.000	1	117.7840	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:2:	4:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:O-2:	C[5,5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5,5]H)(O[5]C[5,6])(CCHH)(OH)	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(C[5,5]C[5,5,6]C[5]H)(C[5]O[5]CO)(H)	C(C[5]C[5,5]O[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5,6]C[5,5]H)(O[5]C[5,6])(CCHH)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(C[5,5]C[5,5,6]C[5]H)(C[5]O[5]CO)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]O)(CH3)(H)2	119.0350	0.000	1	119.0350	0.000	1	119.0350	0.000	1	119.0350	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:3:	3:4:3:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5,5]O[5]C)(F)3	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(C[5]N[5]O){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,5]O[5]C)(F)3	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:3:	3:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(CH3)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(CH3)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]O[5]CC)(H){3|C<3>,3|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	117.9630	0.000	1	117.9630	0.000	1	117.9630	0.000	1	117.9630	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:3:	4:3:4:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:C-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CHHN)(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]O[5]CC)(H){1|C<4>,1|O<2>,2|C<3>}	C(C[5]C[5,5]O[5]C)(NCS)(H)2	113.6320	0.000	1	113.6320	0.000	1	113.6320	0.000	1	113.6320	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:3:	4:4:2:1:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:N-3:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CN)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]N)(COO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CN)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]O[5]N)(COO)(H)2	115.1570	0.000	1	115.1570	0.000	1	115.1570	0.000	1	115.1570	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-2:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5]C)(H)3	115.7600	0.000	1	115.7600	0.000	1	115.7600	0.000	1	115.7600	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:3:	4:4:3:1:	4:2:1:1:	C[5,5]-4:N[5]-2:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(SC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5,5]N[5]C)(SC)(H)2	111.3080	0.000	1	111.3080	0.000	1	111.3080	0.000	1	111.3080	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	3:4:4:1:	4:4:4:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCCH)2	C[5,5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCCH)2{2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]O[5]C)(CH3)2(H)	113.5595	1.275	2	113.5595	1.625	2	113.5595	1.625	2	113.5595	1.625	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5,5]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O)(O[5]C[5])(CH3)2	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]O[5]CC)(OH)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]O)(O[5]C[5])(CH3)2{1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]O[5]CC)(OH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	113.5725	4.372	2	113.5725	19.115	2	113.5725	19.115	2	113.4400	8.936	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	N[5]-3:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]N[5]O[5])(O[5]C[5])(CH3)2	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]O[5]CC)(O[5]N[5])	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5]N[5]O[5])(O[5]C[5])(CH3)2{1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]O[5]CC)(O[5]N[5]){1|O<1>,3|C<3>}	C(C[5]C[5,5]O[5]C)(H)3	113.3075	2.761	2	113.3075	7.625	2	113.3075	7.625	2	113.4400	8.936	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	3:4:4:3:	4:3:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]O[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]CC)(C[5]N[5]O){2|C<3>,4|H<1>}	C(C[5]C[5,5]O[5]C)(COO)(H)2	111.3050	0.000	1	111.3050	0.000	1	111.3050	0.000	1	111.3050	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	3:4:4:3:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]O[5]C)(CH3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]CC)(C[5]N[5]O){2|C<3>,4|H<1>}	C(C[5]C[5,5]O[5]C)(CH3)(H)2	116.0930	0.000	1	116.0930	0.000	1	116.0930	0.000	1	116.0930	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)2	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]O[5]CC)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)2{1|O<1>,3|H<1>,4|C<3>}	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]O[5]CC){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[5]C[5,5]O[5]C)(H)3	115.2025	2.452	2	115.2025	6.010	2	115.2025	6.010	2	115.2025	6.010	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[3x5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5])(CCHH)(CH3)	C[5,5](C[3x5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5])(CCHH)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[3x5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H){2|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	110.3277	0.469	4	110.3277	0.220	4	111.6047	5.074	6	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[3x5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,6])(CH3)2	C[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5,5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,6])(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5,5]HH)(C[5]O[5]CC)(H){1|C<3>,1|O<2>,4|C<4>}	C(C[5]C[5,5]O[5]C)(H)3	114.1585	2.268	2	114.1585	5.142	2	111.6047	5.074	6	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[3x5]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5,6]H)(O[5]C[5,5])(CH3)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[3x5]C[5,6]H)(O[5]C[5,5])(CH3)2{1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|O<1>,3|C<4>}	C(C[5]C[5,5]O[5]C)(H)3	113.8390	3.298	2	113.8390	10.876	2	113.8390	10.876	2	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(O[5]N[5,5])(CH3)2	C[5,5](C[3x5]N[5,5]C[5]2)(C[5]N[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(O[5]N[5,5])(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,5](C[3x5]N[5,5]C[5]2)(C[5]N[5]HH)(C[5]O[5]CC)(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,5]O[5]C)(H)3	113.9125	2.297	2	113.9125	5.278	2	113.9125	5.278	2	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H){3|C<3>,3|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	116.3660	0.000	1	116.3660	0.000	1	114.5340	7.019	8	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3)	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[5]O[5]CC)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	116.7770	0.000	1	116.7770	0.000	1	114.5340	7.019	8	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CH3)2	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	113.2690	4.422	2	113.2690	19.556	2	114.5340	7.019	8	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5])(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	114.1478	2.408	4	114.1478	5.798	4	114.5340	7.019	8	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)2	C[5,5](C[5,5]C[5]2Cl)(C[5]C[5]CH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)2{1|Cl<1>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,5](C[5,5]C[5]2Cl)(C[5]C[5]CH)(C[5]O[5]CC)(H){1|Cl<1>,1|C<3>,2|O<2>}	C(C[5]C[5,5]O[5]C)(H)3	113.5900	4.023	2	113.5900	16.188	2	113.9668	5.838	6	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CC)(H){2|H<1>,2|O<1>}	C(C[5]C[5,5]O[5]C)(H)3	113.7460	3.421	2	114.1552	4.192	4	113.9668	5.838	6	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CH3)2{1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	114.5645	0.452	2	114.1552	4.192	4	113.9668	5.838	6	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CCHH)(CH3)	C[5,5](C[5,6]C[5,6,6]C[6]H)(C[5,5]C[5]2H)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CCHH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,6]C[5,6,6]C[6]H)(C[5,5]C[5]2H)(C[5]O[5]CC)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]C[5,5]O[5]C)(H)3	115.3670	0.000	1	115.3670	0.000	1	115.3670	0.000	1	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:S[5]-2:C-4:C-4:	C[4,5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[4,5,5]C[5]H)(S[5]C[4,5])(CH3)2	C[5,5](C[4,5,5]C[4,5]C[4]C[5])(C[5]O[5]HH)(C[5]S[5]CC)(H)	C(C[5]C[5,5]S[5]C)(H)3	C[5](C[5,5]C[4,5,5]C[5]H)(S[5]C[4,5])(CH3)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[4,5,5]C[4,5]C[4]C[5])(C[5]O[5]HH)(C[5]S[5]CC)(H){2|C<3>,3|H<1>}	C(C[5]C[5,5]S[5]C)(H)3	112.0325	0.534	2	112.0325	0.285	2	112.0325	0.285	2	113.5050	6.150	27	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[3x5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5])(CCHH)(CH3)	C[5,5](C[3x5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5])(CCHH)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[3x5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H){2|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	116.4123	1.228	4	116.4123	1.508	4	116.4123	1.508	4	114.0826	9.242	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]CC)(H){3|C<3>,3|H<1>}	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	111.3240	0.000	1	111.3240	0.000	1	111.1705	0.047	2	114.0826	9.242	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3)	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[6,6]C[5])(C[5]C[5]HH)(C[5]O[5]CC)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	111.0170	0.000	1	111.0170	0.000	1	111.1705	0.047	2	114.0826	9.242	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CCHH)(CH3)	C[5,5](C[5,6]C[5,6,6]C[6]H)(C[5,5]C[5]2H)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(CCCH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CCHH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,6]C[5,6,6]C[6]H)(C[5,5]C[5]2H)(C[5]O[5]CC)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]C[5,5]O[5]C)(CCCH)(H)2	110.5880	0.000	1	110.5880	0.000	1	110.5880	0.000	1	114.0826	9.242	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O)(O[5]C[5])(CH3)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CC)(OH)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]O)(O[5]C[5])(CH3)2{1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]CC)(OH){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]O[5]C)(H)3	113.6680	2.137	2	113.6680	4.566	2	113.6680	4.566	2	113.6680	4.566	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:2:4:4:	4:4:4:3:	4:1:1:1:	C[5,5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)2	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]CC)(N[5]C[5]C)	C(C[5]C[5,5]O[5]C)(H)3	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(CH3)2{1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]CC)(N[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5,5]O[5]C)(H)3	114.2570	3.222	2	114.2570	10.379	2	114.2570	10.379	2	114.2570	10.379	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:3:4:	3:4:4:4:	4:4:1:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5,5]N[5]2H)(C[5]C[5]HH)	C(C[5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH){1|Br<1>,1|N<2>,1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5,5]N[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:3:4:	4:3:3:2:	4:4:1:1:	C[5,5]-4:C[6a]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]N[5]S[5])(C[6a]C[6a]2)(C[5]O[5]O)(CCHH)	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5])	C(C[5]C[5,5]C[6a]C[5])(CH3)(H)2	C[5](C[5,5]C[5]N[5]S[5])(C[6a]C[6a]2)(C[5]O[5]O)(CCHH){2|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,4|C<3>}	C(C[5]C[5,5]C[6a]C[5])(CH3)(H)2	109.6810	0.000	1	109.6810	0.000	1	109.6810	0.000	1	109.6810	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:3:4:3:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H){1|N<2>,2|C<3>,2|C<4>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N){3|C<3>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:3:4:3:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]O)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO)	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]O)(CCHH)(H){1|S<4>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO){1|H<1>,3|C<3>,3|O<1>}	C(C[5]C[5,5]C[5]H)(CH3)(H)2	119.0810	0.000	1	119.0810	0.000	1	119.0810	0.000	1	116.4760	13.572	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:3:4:3:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(CCHH)(H)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C)	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(CCHH)(H){2|C<4>,4|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C){4|C<3>}	C(C[5]C[5,5]C[5]H)(CH3)(H)2	113.8710	0.000	1	113.8710	0.000	1	113.8710	0.000	1	116.4760	13.572	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:3:4:3:	4:4:4:4:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]N[5])(CC3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]N[5])(CC3)(H){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]O){1|H<1>,6|C<3>}	C(C[5]C[5,5]C[5]H)(CH3)3	120.6590	0.000	1	120.6590	0.000	1	120.6590	0.000	1	120.6590	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:3:4:4:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]CH)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(CH3)(H){2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]CH){1|O<1>,1|S<2>,2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(H)3	116.3640	0.000	1	116.3640	0.000	1	116.3640	0.000	1	116.3640	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:3:4:4:	4:3:1:1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CCHH)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CCHH){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	115.1190	0.204	2	115.1190	0.041	2	115.1190	0.041	2	115.1190	0.041	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:2:1:	4:4:4:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCCH)(H)	C[5,5](C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCCH)(H){2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]H)(CH3)2(H)	115.1850	0.000	1	115.1850	0.000	1	115.1850	0.000	1	115.1850	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:2:3:	4:3:1:1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O)	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	118.2560	0.000	1	118.2560	0.000	1	117.5420	0.400	3	117.5420	0.400	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:2:3:	4:3:1:1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	117.1850	0.187	2	117.1850	0.035	2	117.5420	0.400	3	117.5420	0.400	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:2:3:	4:4:1:1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	117.6780	0.000	1	117.6780	0.000	1	117.6780	0.000	1	117.6780	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:3:2:	4:3:1:1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(O[5]C[5])	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(O[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	114.9390	0.000	1	114.9390	0.000	1	114.9390	0.000	1	114.9390	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]O)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]O)(CH3)(H){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(H){1|C<4>,2|O<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	116.4780	0.000	1	116.4780	0.000	1	115.6420	1.398	2	115.6420	1.398	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2C)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CH3)(H){1|C<4>,1|O<2>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2C)(C[5]C[5]CH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	114.8060	0.000	1	114.8060	0.000	1	115.6420	1.398	2	115.6420	1.398	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5,5]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(CC[6a]HH)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(CC[6a]HH)(H){3|C<4>,3|H<1>}	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]CH)(H){1|C<3>,1|C<4>,1|S<2>,1|S<4>,6|H<1>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	114.0900	0.000	1	114.0900	0.000	1	114.0900	0.000	1	113.7968	0.139	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(CCHH)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(CCHH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]CH)(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]H)(COO)(H)2	114.0105	0.018	2	114.0105	0.000	2	114.0105	0.000	2	113.7968	0.139	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CC[6a]HH)(H)	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2H)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2H)(C[5]N[5]CH)(H){1|S<4>,2|C<3>,6|H<1>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	113.4365	0.346	2	113.4365	0.120	2	113.4365	0.120	2	113.7968	0.139	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCHH)(H)	C[5,5](C[5,5]C[5]2)(C[5]C[5]CH)2(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCHH)(H){2|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]2)(C[5]C[5]CH)2(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	116.0060	0.000	1	116.0060	0.000	1	116.0060	0.000	1	111.6118	8.700	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H)	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2H)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2H)(C[5]N[5]CH)(H){1|S<4>,2|C<3>,6|H<1>}	C(C[5]C[5,5]N[5]H)(CH3)(H)2	110.1470	0.422	3	110.1470	0.178	3	110.1470	0.178	3	111.6118	8.700	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:1:	4:4:3:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCCH)(H){1|N<3>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(H){1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	110.6280	0.000	1	110.6280	0.000	1	110.6280	0.000	1	110.6280	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:2:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C[6a])(CF3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]HH)(O[5]C[5])	C(C[5]C[5,5]N[5]H)(F)3	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C[6a])(CF3)(H){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(C[5]N[5]HH)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,5]N[5]H)(F)3	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CH3)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	116.8095	0.326	2	116.8095	0.106	2	116.9860	0.493	5	116.6972	0.895	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CH3)(H){1|N<3>,1|O<1>,2|C<2>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	116.4530	0.000	1	116.4530	0.000	1	116.9860	0.493	5	116.6972	0.895	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CH3)(H){1|N<2>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.6790	0.000	1	117.4290	1.125	2	116.9860	0.493	5	116.6972	0.895	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CH3)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	118.1790	0.000	1	117.4290	1.125	2	116.9860	0.493	5	116.6972	0.895	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]S)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CH)(C[5]O[5]O)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CH)(C[5]O[5]O){1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]N[5]H)(H)3	115.2530	0.000	1	115.2530	0.000	1	115.2530	0.000	1	116.6972	0.895	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CC[6a]HH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	117.0030	0.000	1	117.0030	0.000	1	117.0030	0.000	1	117.1570	0.047	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CH)(C[5]N[5]O){1|S<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	117.3110	0.000	1	117.3110	0.000	1	117.3110	0.000	1	117.1570	0.047	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:3:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O){2|H<1>,6|C<3>}	C(C[5]C[5,5]C[5]H)(CC3)(H)2	113.8910	0.240	2	113.8910	0.058	2	113.8910	0.058	2	113.8910	0.058	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	3:4:4:4:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CH)(C[5]N[5]HH)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(CH3)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]CH)(C[5]N[5]HH){3|C<3>,4|H<1>}	C(C[5]C[5,5]N[5]H)(H)3	115.9890	1.106	2	115.9890	1.223	2	115.9890	1.223	2	115.9890	1.223	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:3:2:2:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5]O[5]2)(N[5]C[5]C)(CH3)(H)	C[5,5](C[5]N[5]CH)(N[5]C[5]C)(O[5]C[5])2	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]N[5]O[5]2)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<1>,2|C<4>}	C[5,5](C[5]N[5]CH)(N[5]C[5]C)(O[5]C[5])2{1|C<3>,1|C<4>,1|H<1>,2|O<1>}	C(C[5]C[5,5]N[5]H)(H)3	113.9690	0.000	1	113.9690	0.000	1	113.9690	0.000	1	113.9690	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:3:2:2:	4:4:4:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O[5]-2:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]N[5]O[5]2)(N[5]C[5]C)(CCCH)(H)	C[5,5](C[5]N[5]CH)(N[5]C[5]C)(O[5]C[5])2	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]N[5]O[5]2)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5,5](C[5]N[5]CH)(N[5]C[5]C)(O[5]C[5])2{1|C<3>,1|C<4>,1|H<1>,2|O<1>}	C(C[5]C[5,5]N[5]H)(CH3)2(H)	113.7700	0.000	1	113.7700	0.000	1	113.7700	0.000	1	113.7700	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:3:4:1:	4:4:2:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5a]C[5])(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(OC)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5a]C[5])(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(OC)(H)	117.2643	0.862	4	117.2643	0.744	4	117.4256	0.688	5	117.4256	0.688	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:3:4:1:	4:4:2:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5a]C[5])(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5a]C[5])(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(OH)(H)	118.0710	0.000	1	118.0710	0.000	1	117.4256	0.688	5	117.4256	0.688	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:3:4:2:	4:2:1:1:	C[5,5]-4:C[5,6]-3:C-4:H-1:	C[3,5]-4:N[5,5]-3:C[5]-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6]C[5,6]C[6])(CHHO)(H)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(OH)	C(C[5]C[5,5]C[5,6]H)(OC)(H)2	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6]C[5,6]C[6])(CHHO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(OH){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5,6]H)(OC)(H)2	111.9350	0.000	1	111.9350	0.000	1	111.9350	0.000	1	111.9350	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]H)(CH3)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]H)(CH3)(H){1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.4240	0.000	1	115.4240	0.000	1	115.4240	0.000	1	113.7674	3.699	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:N[5,5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5])(CH3)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5])(CH3)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5]C[5,5]N[5,5]H)(H)3	113.0365	1.279	2	112.1633	3.105	3	112.1633	3.105	3	113.7674	3.699	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:N[5,5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5])(CH3)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5])(CH3)(H){1|O<2>,3|H<1>,4|C<4>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){1|H<1>,4|C<4>}	C(C[5]C[5,5]N[5,5]H)(H)3	110.4170	0.000	1	112.1633	3.105	3	112.1633	3.105	3	113.7674	3.699	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:N[5,5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]N[5])(CHHI)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(H)2(I)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]N[5])(CHHI)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){1|H<1>,1|N<3>,3|C<4>}	C(C[5]C[5,5]N[5,5]H)(H)2(I)	117.0150	0.000	1	117.0150	0.000	1	117.0150	0.000	1	113.7674	3.699	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CH3)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){1|H<1>,1|S<4>,3|C<4>}	C(C[5]C[5,5]N[5]H)(H)3	113.7445	0.888	4	113.7445	0.789	4	113.7445	0.789	4	113.7674	3.699	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:N[5,5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]O[5])(CHHO)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(OC)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]O[5])(CHHO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5,5]N[5,5]H)(OC)(H)2	112.7970	0.000	1	112.7970	0.000	1	112.7970	0.000	1	112.7970	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CHHN)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(NCC)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CHHN)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(NCC)(H)2	111.2670	0.000	1	111.2670	0.000	1	111.2670	0.000	1	111.2670	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:N[5,5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:Si-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5])(CSiHH)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(SiC[6a]CC)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5])(CSiHH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5,5]H)(SiC[6a]CC)(H)2	112.7050	0.000	1	112.7050	0.000	1	112.7050	0.000	1	113.1846	0.708	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	113.3045	0.921	4	113.3045	0.848	4	113.3045	0.848	4	113.1846	0.708	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:N[5,6]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C[6])(CCHO)(H)	C[5,5](C[5,5]C[5,6]O[5]H)(C[5]N[5,6]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,6]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C[6])(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6]O[5]H)(C[5]N[5,6]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5]C[5,5]N[5,6]H)(CH3)(OC)(H)	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	113.0619	3.466	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	114.7930	0.000	1	114.7930	0.000	1	112.7350	3.262	6	113.0619	3.466	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(CHHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(CHHO)(OH)(H)	114.7000	0.000	1	114.7000	0.000	1	112.7350	3.262	6	113.0619	3.466	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(CCHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){1|H<1>,1|S<4>,3|C<4>}	C(C[5]C[5,5]N[5]H)(CCHO)(OH)(H)	111.7293	1.178	4	111.7293	1.388	4	112.7350	3.262	6	113.0619	3.466	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:1:	4:4:4:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:S-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CCHS)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CCHS)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CH)(O[5]C[5])(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	118.7520	0.000	1	118.7520	0.000	1	118.7520	0.000	1	118.7520	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:2:	4:2:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]O)(C[5]C[5]H)(CHHO)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(OC)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]O[5]O)(C[5]C[5]H)(CHHO)(H){2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(OC){6|H<1>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	116.4490	0.000	1	116.4490	0.000	1	116.4490	0.000	1	115.4610	0.732	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:2:	4:2:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[3x5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]C)(CHHO)(H)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(OH)	C(C[5]C[5,5]N[5]H)(OH)(H)2	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]C)(CHHO)(H){1|C<3>,1|O<1>,2|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(OH){2|H<1>,2|O<1>,4|C<4>}	C(C[5]C[5,5]N[5]H)(OH)(H)2	114.9670	0.008	2	114.9670	0.000	2	114.9670	0.000	2	115.4610	0.732	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:2:	4:4:2:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[3x5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]H)(CCHO)(H)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(OH)	C(C[5]C[5,5]N[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]H)(CCHO)(H){1|C<3>,1|O<1>,2|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(OH){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[5]C[5,5]N[5]H)(CH3)(OH)(H)	116.9570	0.000	1	116.9570	0.000	1	116.9570	0.000	1	116.9570	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:2:	4:4:4:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[3x5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(OH)	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]N[5]CH)(O[5]C[5])(OH){1|H<1>,2|O<1>,5|C<4>}	C(C[5]C[5,5]N[5]H)(CH3)2(H)	116.7920	0.000	1	116.7920	0.000	1	116.7920	0.000	1	116.7920	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:2:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]C)(CH3)(H)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]C)(CH3)(H){1|N<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO){1|C<4>,4|H<1>}	C(C[5]C[5,5]N[5]H)(H)3	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CH3)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]O[5]O)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.6490	0.000	1	114.6490	0.000	1	114.6490	0.000	1	114.9220	0.123	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]N[5]H)(H)3	115.0585	0.366	2	115.0585	0.134	2	115.0585	0.134	2	114.9220	0.123	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(CNO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]N[5]H)(CNO)(H)2	113.6920	0.000	1	113.6920	0.000	1	113.6920	0.000	1	115.8590	4.227	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	117.7820	0.000	1	117.7820	0.000	1	116.9425	1.410	2	115.8590	4.227	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	116.1030	0.000	1	116.1030	0.000	1	116.9425	1.410	2	115.8590	4.227	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	116.0315	5.421	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(CCCH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]N[5]H)(CCCH)(H)2	116.7450	0.000	1	116.7450	0.000	1	116.7785	0.002	2	116.0315	5.421	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]N[5]H)(CH3)(H)2	116.8120	0.000	1	116.8120	0.000	1	116.7785	0.002	2	116.0315	5.421	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]C[5]C)(H)	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H){3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]C[5]C)(H){1|S<4>,6|H<1>}	C(C[5]C[5,5]N[5]H)(CH3)(H)2	112.6360	0.000	1	112.6360	0.000	1	112.6360	0.000	1	116.0315	5.421	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:4:4:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCCH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1	118.3000	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:1:	4:4:4:4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]H)(CCHH)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC3)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5]H)(CCHH)(CH3)2	118.9630	0.000	1	118.9630	0.000	1	118.9630	0.000	1	118.9630	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:2:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:S[5]-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]2S[5])(C[5]C[5]H)(CC[6a]HH)(H)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5])	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2S[5])(C[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|H<1>,1|S<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:S-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]S)(C[5]C[5]H)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)(SC[6a]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]S)(C[5]C[5]H)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)(SC[6a]O){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.9060	0.000	1	116.9060	0.000	1	116.9060	0.000	1	115.6015	3.403	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:3:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]H)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]H)(CH3)(H){1|C<3>,1|N<2>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	C(C[5]C[5,5]N[5]H)(H)3	114.2970	0.000	1	114.2970	0.000	1	114.2970	0.000	1	115.6015	3.403	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[3,5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[3,5]O)(CH3)(H)	C[5,5](C[3,5,5]C[3,5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[3,5]O)(CH3)(H){3|C<4>,3|H<1>}	C[5,5](C[3,5,5]C[3,5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.6640	0.177	2	112.6640	0.031	2	112.6640	0.031	2	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5,5]H)(C[5]O[5]O)(CH3)(H)	C[5,5](C[5,5,6]C[3x5,6]C[5,6,6]H)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5,5]H)(C[5]O[5]O)(CH3)(H){2|H<1>,3|C<4>}	C[5,5](C[5,5,6]C[3x5,6]C[5,6,6]H)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	119.3380	0.000	1	119.3380	0.000	1	119.3380	0.000	1	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CH3)(H){1|H<1>,2|O<2>,4|C<4>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	116.3520	0.000	1	116.2530	0.020	2	116.2530	0.020	2	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CH3)(H){1|H<1>,2|O<2>,4|C<4>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	116.1540	0.000	1	116.2530	0.020	2	116.2530	0.020	2	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]Cl)(CH3)(H)	C[5,5](C[5,5]C[5]2Cl)(C[5]C[5]CH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]Cl)(CH3)(H){1|Cl<1>,2|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]2Cl)(C[5]C[5]CH)(C[5]O[5]CC)(H){1|Cl<1>,1|C<3>,2|O<2>}	C(C[5]C[5,5]C[5]H)(H)3	113.2140	0.000	1	113.2140	0.000	1	115.8658	3.309	4	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(CH3)(H){1|C<4>,1|N<3>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]HH)(H){1|C<4>,1|N<2>,1|S<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	117.0810	0.000	1	117.0810	0.000	1	115.8658	3.309	4	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]C[5,5]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CH3)(H){3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]C)(C[5]C[5,5]HH)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.5840	0.622	2	116.5840	0.387	2	115.8658	3.309	4	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]O)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]O)(CH3)(H){1|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.3520	1.321	2	113.3520	1.745	2	113.3520	1.745	2	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5]C)(CH3)(H)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5]C)(CH3)(H){3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]N[5]CH)(H){3|C<4>,7|H<1>}	C(C[5]C[5,5]N[5]H)(H)3	117.0800	0.000	1	117.0800	0.000	1	117.0800	0.000	1	115.3683	5.066	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5,6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CNO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCHH)(H){2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5,6]HH)(C[5]C[5]CH)(H){2|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CNO)(H)2	112.3735	0.080	2	112.3735	0.006	2	114.0817	8.757	3	115.7293	6.797	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	117.4980	0.000	1	117.4980	0.000	1	114.0817	8.757	3	115.7293	6.797	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]N[5]CH)(H){1|C<3>,1|C<4>,1|N<3>,1|S<4>,5|H<1>}	C(C[5]C[5,5]N[5]H)(COO)(H)2	117.0500	0.000	1	117.0500	0.000	1	117.3770	0.092	3	115.7293	6.797	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]CH)(H){1|O<2>,1|S<4>,2|C<3>,5|H<1>}	C(C[5]C[5,5]N[5]H)(COO)(H)2	117.5405	0.151	2	117.5405	0.023	2	117.3770	0.092	3	115.7293	6.797	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:3:2:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[3,5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[5]C)(CCHO)(H)	C[5,5](C[3,5,5]C[3,5]C[3]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[5]C)(CCHO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[3,5,5]C[3,5]C[3]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	117.5350	0.000	1	117.5350	0.000	1	117.5350	0.000	1	117.5350	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]CH)2(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>,3|C<4>}	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]CH)2(H){1|C<3>,1|N<2>,1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	117.7770	0.000	1	117.7770	0.000	1	117.7770	0.000	1	116.3595	4.019	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CH)(H){1|C<4>,1|N<2>,1|S<4>,3|H<1>}	C(C[5]C[5,5]N[5]H)(CH3)(H)2	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	116.3595	4.019	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,5]N[5]H)(CH3)2(H)	119.0900	0.000	1	119.0900	0.000	1	119.0900	0.000	1	119.0900	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[3x5]-4:C[5,5]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5,5]O)(C[5]O[5]O)(CH3)(H)	C[5,5](C[3x5]C[4x5]C[5]O[5])(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(OH)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[3x5]C[5,5]O)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,5](C[3x5]C[4x5]C[5]O[5])(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(OH){1|O<2>,2|H<1>,2|O<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.5180	3.479	2	115.5180	12.103	2	115.5180	12.103	2	115.5470	6.054	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]O)(C[5]N[5,5]O)(CH3)(H)	C[5,5](C[3x5]N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(OH)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[3x5]C[5]O)(C[5]N[5,5]O)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[3x5]N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(OH){1|C<4>,1|O<2>,2|H<1>,2|O<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.6050	0.000	1	115.6050	0.000	1	115.6050	0.000	1	115.5470	6.054	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]O)(CH3)(H)	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(N[5]C[5]C)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]2N[5])(C[5]C[5]O)(CH3)(H){1|C<2>,4|C<4>,4|H<1>}	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(N[5]C[5]C){1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	117.0790	0.000	1	117.0790	0.000	1	117.0790	0.000	1	115.7885	3.331	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(N[5]C[5]C)(CH3)(H)	C[5,5](C[5]C[5]HH)2(C[5]N[5]CH)(C[5]O[5]O)	C(C[5]C[5,5]N[5]H)(H)3	C[5](C[5,5]C[5]3)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]CH)(C[5]O[5]O){1|C<3>,4|H<1>}	C(C[5]C[5,5]N[5]H)(H)3	114.4980	0.000	1	114.4980	0.000	1	114.4980	0.000	1	115.7885	3.331	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:3:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(N[5]C[5]S)(CC[6a]HH)(H)	C[5,5](C[5]C[5]HH)2(C[5]N[5]CH)(C[5]C[5]O)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(N[5]C[5]S)(CC[6a]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]CH)(C[5]C[5]O){1|S<4>,6|H<1>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	117.3310	0.000	1	117.3310	0.000	1	117.3310	0.000	1	117.3310	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:P[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H){1|F<1>,1|O<2>,1|W<6>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(P[5]C[5]FW)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	115.3357	0.289	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H)	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H){1|Cl<1>,1|Cr<6>,1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClCr)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.1230	0.000	1	115.1230	0.000	1	115.5350	0.339	2	115.3357	0.289	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:P[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H)	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]P[5]C)(C[5]C[5]C)(CH3)(H){1|Cl<1>,1|Mo<6>,1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[5]ClMo)(C[5]C[5]CH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.9470	0.000	1	115.9470	0.000	1	115.5350	0.339	2	115.3357	0.289	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H)	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5](C[5,5]N[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|Co<6>,1|C<3>,1|O<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	118.2540	0.000	1	118.2540	0.000	1	118.2540	0.000	1	118.2540	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:2:	3:3:4:4:	4:3:1:1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(CH3)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(CH3){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	110.5250	0.000	1	110.5250	0.000	1	110.5250	0.000	1	110.5250	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:2:	3:3:4:4:	4:4:1:1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(CH3)	C(C[5]C[5,6a]C[5,5]C)(CHOO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(CH3){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,5]C)(CHOO)(H)2	111.2185	0.820	2	111.2185	0.672	2	111.2185	0.672	2	111.2185	0.672	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:2:	4:2:4:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5,5]-4:S[5]-2:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]CO)(H)	C(C[5]C[5,5]N[5]O)(COO)(H)2	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH){1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]CO)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5]O)(COO)(H)2	113.1130	0.000	1	113.1130	0.000	1	113.1130	0.000	1	113.1130	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:2:	4:2:4:2:	4:4:2:1:	C[5,5]-4:C[5]-3:C-4:O-2:	C[3x5]-4:O[5]-2:C[5]-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[3x5]O[5]O)(C[5]N[5,5]O)(CCHO)(OH)	C[5,5](C[3x5]C[5,5,6]N[5,5]O)(O[5]C[5,5,6])(C[5]C[5]CO)(OH)	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	C[5](C[5,5]C[3x5]O[5]O)(C[5]N[5,5]O)(CCHO)(OH){1|O<2>,3|C<4>}	C[5,5](C[3x5]C[5,5,6]N[5,5]O)(O[5]C[5,5,6])(C[5]C[5]CO)(OH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	112.3080	0.000	1	112.3080	0.000	1	112.3080	0.000	1	112.3080	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH)	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]N[5]O)(F)3	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]N[5]CO)(O[5]C[5])(H){1|O<1>,3|C<4>}	C(C[5]C[5,5]N[5]O)(F)3	109.2847	0.447	3	109.2847	0.200	3	109.2847	0.200	3	109.2847	0.200	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:2:	4:4:3:3:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:O-2:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C[5]-4:C[3]-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CC[3]HH)(OH)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]H)(CCO)	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CC[3]HH)(OH){2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]H)(CCO){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	116.9710	0.000	1	116.9710	0.000	1	116.9710	0.000	1	116.9710	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:2:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-3:	N[5]-3:S[5]-2:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO)	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO){1|C<4>,4|C<3>}	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C){1|N<2>,3|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	111.8850	0.000	1	111.8850	0.000	1	111.8850	0.000	1	111.8850	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:3:4:4:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:N-3:	N[5,5]-3:C[5]-3:C[3]-4:C[5]-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[3]C[3]2H)(C[5]C[5]CN)	C(C[5]C[5,5]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[3]C[3]2H)(C[5]C[5]CN){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]N)(C[6a]C[6a]2)(H)2	112.0900	0.000	1	112.0900	0.000	1	112.0900	0.000	1	113.5130	4.050	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:3:4:4:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-3:N[5]-3:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO)	C[5,5](C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]C[5]HH)(C[5]N[5]CC)	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO){1|N<2>,2|H<1>,5|C<3>}	C[5,5](C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]C[5]HH)(C[5]N[5]CC){6|C<3>}	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	114.9360	0.000	1	114.9360	0.000	1	114.9360	0.000	1	113.5130	4.050	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,5a]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]CC)(O[5]C[5,5a])(C[5]N[5]O)	C(C[5]C[5,5a]C[5,5]C)(F)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]CC)(O[5]C[5,5a])(C[5]N[5]O){1|H<1>,1|N<3>,4|C<3>}	C(C[5]C[5,5a]C[5,5]C)(F)3	114.4240	0.000	1	114.4240	0.000	1	114.4240	0.000	1	114.4240	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	C[5,5](C[5,5]C[5]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO){2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	112.9340	0.000	1	112.9340	0.000	1	112.9340	0.000	1	112.9340	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:3:2:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|S<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(H)3	114.9380	0.000	1	114.9380	0.000	1	114.9380	0.000	1	114.9380	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:3:3:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(N[5]C[5]H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,1|S<4>,2|C<3>}	C(C[5]C[5,5]N[5]C)(H)3	111.2730	0.000	1	111.2730	0.000	1	111.2730	0.000	1	111.2730	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:4:3:	4:3:1:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5,5]CC)(C[5]N[5]O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5,5]CC)(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	112.2120	0.000	1	112.2120	0.000	1	112.2120	0.000	1	112.0702	0.749	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:4:3:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	111.4560	0.000	1	111.5907	0.302	3	112.0348	0.990	4	112.0702	0.749	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:4:3:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	112.1950	0.000	1	111.5907	0.302	3	112.0348	0.990	4	112.0702	0.749	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:4:3:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	111.1210	0.000	1	111.5907	0.302	3	112.0348	0.990	4	112.0702	0.749	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	3:4:4:3:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]CC)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	113.3670	0.000	1	113.3670	0.000	1	112.0348	0.990	4	112.0702	0.749	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:3:3:2:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO)	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO){1|C<4>,4|C<3>}	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(C[5]C[5,5]C[5]C)(H)3	112.3900	0.000	1	112.3900	0.000	1	112.3900	0.000	1	112.3900	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:3:3:4:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C[5]-3:C[5]-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2(C[5]N[5]CC)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO){2|H<1>,2|O<1>,4|C<3>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2(C[5]N[5]CC){2|H<1>,5|C<3>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	111.9020	1.215	3	111.9020	1.476	3	111.9020	1.476	3	111.9020	1.476	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:2:4:	4:4:4:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO)	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	117.9340	0.000	1	117.9340	0.000	1	117.9340	0.000	1	117.9340	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]N[5]C)(H)3	111.8920	0.000	1	110.2280	5.538	2	109.9902	2.494	5	109.9902	2.494	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,5]N[5]C)(H)3	108.5640	0.000	1	110.2280	5.538	2	109.9902	2.494	5	109.9902	2.494	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(CCH)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(CCH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]N[5]C)(H)3	108.1730	0.000	1	108.1730	0.000	1	109.9902	2.494	5	109.9902	2.494	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(H)3	110.6610	0.348	2	110.6610	0.121	2	109.9902	2.494	5	109.9902	2.494	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	117.3135	0.186	2	117.0237	0.135	6	117.0237	0.135	6	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	116.6130	0.000	1	117.0237	0.135	6	117.0237	0.135	6	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	116.8870	0.508	2	117.0237	0.135	6	117.0237	0.135	6	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]N[5,5]CC)(C[5]N[5]O)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	117.1280	0.000	1	117.0237	0.135	6	117.0237	0.135	6	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5,6]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]N[5,6]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]N[5,6]CC)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	115.9840	0.000	1	115.9840	0.000	1	115.9840	0.000	1	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	111.9570	0.000	1	112.3381	3.664	7	111.4737	5.691	9	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	111.2167	0.225	3	112.3381	3.664	7	111.4737	5.691	9	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]N[5]C)(COO)(H)2	113.5867	2.578	3	112.3381	3.664	7	111.4737	5.691	9	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(CCH)(H)2	108.4480	0.000	2	108.4480	0.000	2	111.4737	5.691	9	113.8368	10.801	16	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:3:1:	4:4:1:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CC)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]C)(CH3)(CCO){1|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CC)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.6090	0.000	1	113.6090	0.000	1	113.6090	0.000	1	113.6090	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:3:	4:4:4:2:	4:4:4:1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO)	C[5,5](C[5]C[5]CC)(C[5]C[5]HO)(C[5]O[5]CH)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5]C[5]CC)(C[5]C[5]HO)(C[5]O[5]CH)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	113.6930	0.000	1	113.6930	0.000	1	113.6930	0.000	1	113.6930	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	2:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	O[5]-2:C[5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CH3)2	C[5,5](O[5]C[5,6,6])(C[5]C[5]CC)(C[5]C[5]HH)(C[5]C[5]HO)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CH3)2{1|O<2>,2|C<4>,5|H<1>}	C[5,5](O[5]C[5,6,6])(C[5]C[5]CC)(C[5]C[5]HH)(C[5]C[5]HO){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.6682	3.420	6	113.6682	11.699	6	113.6682	11.699	6	113.6682	11.699	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5,5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]O)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5])(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]O)(CH3)2{4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5])(C[5]C[5]CC)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	112.9255	2.276	2	112.9255	5.181	2	112.9255	5.181	2	112.9255	5.181	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:3:4:2:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-3:C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)2	C[5,5](C[5,5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]CC)(N[5]N[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)2{1|N<2>,4|C<3>}	C[5,5](C[5,5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]CC)(N[5]N[5]){1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	113.9625	5.205	2	113.9625	27.092	2	113.9625	27.092	2	113.8670	19.782	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:3:4:2:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5,5]-3:C[5]-4:N[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)2	C[5,5](C[6a]C[6a]N[6a])(C[5,5]C[5]N[5])(C[5]C[5]CC)(N[5]N[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)2{2|N<2>,3|C<3>}	C[5,5](C[6a]C[6a]N[6a])(C[5,5]C[5]N[5])(C[5]C[5]CC)(N[5]N[5]){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	113.7715	5.676	2	113.7715	32.216	2	113.7715	32.216	2	113.8670	19.782	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:3:4:3:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]O)(CH3)2	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]O)(CH3)2{1|S<1>,2|C<4>,3|C<3>}	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S){1|O<1>,3|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	113.8350	1.604	2	113.8350	2.572	2	113.8350	2.572	2	113.8350	2.572	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:4:3:2:	4:1:1:1:	C[5,5]-4:C[6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[6a]C[5])(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5]N[5]O)(O[5]C[5]){1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5,5]C[6a]C[5])(H)3	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CH3)2	C[5,5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CH3)2{1|Cl<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(C[5]C[5]HH)(H){1|Cl<1>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	113.3090	1.237	2	113.3090	1.531	2	113.3090	1.531	2	113.3090	1.531	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]O)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CC)(CH3)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]O)(CH3)2{1|N<3>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	113.6660	1.561	2	113.6660	2.438	2	113.6660	2.438	2	112.7330	3.830	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C[6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5,5]N[5]2H)(CH3)	C(C[5]C[5,5]C[6a]C[5])(H)3	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(CH3){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(C[5,5]N[5]2H)(CH3){2|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[6a]C[5])(H)3	110.8670	0.000	1	110.8670	0.000	1	110.8670	0.000	1	112.7330	3.830	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(CH3)2	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C[6a])(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]C)(CH3)2{1|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]C[6a])(C[5]C[5]CC)(H){6|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	110.6970	0.010	2	110.6970	0.000	2	110.6970	0.000	2	112.7695	5.730	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(CHHN)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(CHHN)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	114.8420	0.092	2	114.8420	0.008	2	114.8420	0.008	2	112.7695	5.730	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(CHHN)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(CHHN)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5]C[5]C)(NCS)(H)2	110.0935	0.436	2	110.0935	0.190	2	110.0935	0.190	2	110.0935	0.190	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]H)(CH3)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]H)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.5035	3.350	2	111.5035	11.220	2	112.0992	10.872	6	112.0992	10.872	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CH3)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CH3)2{1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5,5])(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.3970	3.745	4	112.3970	14.026	4	112.0992	10.872	6	112.0992	10.872	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]O)(C[5]O[5]N)(CH3)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(OC)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]O[5]O)(C[5]O[5]N)(CH3)2{1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(OC){1|Br<1>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	113.4830	4.726	2	113.4830	22.338	2	113.4830	22.338	2	113.4830	22.338	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H){1|H<1>,1|O<2>,2|O<1>,4|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	108.6590	0.000	1	108.0390	0.769	2	108.0390	0.769	2	108.0390	0.769	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3){2|H<1>,2|O<2>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	107.4190	0.000	1	108.0390	0.769	2	108.0390	0.769	2	108.0390	0.769	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H){1|H<1>,1|O<2>,2|O<1>,4|C<4>}	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	114.6830	0.000	1	116.5280	6.808	2	116.5280	6.808	2	116.5280	6.808	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3){2|H<1>,2|O<2>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	118.3730	0.000	1	116.5280	6.808	2	116.5280	6.808	2	116.5280	6.808	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CH3)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CH3)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|O<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.9185	0.694	2	111.9185	0.481	2	111.9185	0.481	2	111.9185	0.481	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:1:	3:4:4:1:	4:3:3:1:	C[5,5]-4:C-4:O[5]-2:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(CC[6a]2H)(O[5]C[5])(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5,5]N[5,5]C[5]H)(CC[6a]2H)(O[5]C[5])(H){1|O<1>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]CH)(H){1|O<1>,4|H<1>}	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(H)	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:1:	4:4:2:1:	3:4:1:1:	C[5,5]-4:C-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(CN[5a]HH)(O[5]C[5])(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(N[5a]C[5a,6]N[5a])(C[5]C[5,5]O[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]H)(CN[5a]HH)(O[5]C[5])(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(N[5a]C[5a,6]N[5a])(C[5]C[5,5]O[5]H)(H)2	111.7230	0.000	1	111.7230	0.000	1	111.7230	0.000	1	111.7230	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5,5]-4:C-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5,5]C[5,5]O[5]H)(CC[6a]2O)(O[5]C[5])(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5,5]C[5,5]O[5]H)(CC[6a]2O)(O[5]C[5])(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(OH)	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:1:	4:4:3:3:	4:3:1:1:	C[5,5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:N[5]-3:N[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]N[5]2)(CC[6a]HH)(O[5]C[5])(H)	C[5,5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]C)(N[5]C[5]H)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]N[5]2)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5,5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]C)(N[5]C[5]H){1|O<1>,4|H<1>}	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	116.5360	2.256	2	116.5360	5.088	2	116.5360	5.088	2	116.5360	5.088	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:1:	4:4:4:1:	4:3:3:1:	C[5,5]-4:C-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C[5a]-3:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(CC[5a]CH)(O[5]C[5])(H)	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5](C[5,5]C[5,5]C[5]H)(CC[5a]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|H<1>,2|N<2>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]HH)(C[5]O[5]CH)(H){1|O<1>}	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	115.8060	0.000	1	115.8060	0.000	1	115.8060	0.000	1	115.8060	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:3:	3:4:4:2:	4:3:1:1:	C[5,5]-4:C-4:O[5]-2:C-3:	C[5]-3:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO)	C[5,5](C[5]C[6a]N[5])(C[5]C[5]HH)(C[5]O[5]CC)(O[5]N[5])	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO){1|N<2>,2|C<3>,2|H<1>}	C[5,5](C[5]C[6a]N[5])(C[5]C[5]HH)(C[5]O[5]CC)(O[5]N[5]){3|C<3>}	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	113.5310	0.000	1	113.5310	0.000	1	113.5310	0.000	1	113.5310	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:C-4:O[5]-2:C-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]O[5]O)(H)	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(OC[6a])(CH3)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]O[5]HO)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(OC[6a])(CH3){1|C<4>,2|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]O[5]HO)(H){2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.9900	0.000	1	114.9900	0.000	1	114.9900	0.000	1	114.0917	0.531	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[3,5]C[5]H)(O[5]C[5,5])(CH3)	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]O[5])(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[3,5]C[5]H)(O[5]C[5,5])(CH3){1|C<3>,2|O<2>,4|H<1>,6|C<4>}	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]O[5])(H)3	113.6535	0.633	2	113.6535	0.401	2	113.7923	0.258	3	114.0917	0.531	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]2H)(O[5]C[5,5])(CH3)	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5,5]HH)(H)	C(C[5]C[5,5]C[5]O[5])(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]2H)(O[5]C[5,5])(CH3){2|C<3>,5|C<4>,5|H<1>}	C[5,5](C[3x5]C[5,5]2C)(C[5]C[5]O[5]C)(C[5]C[5,5]HH)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]O[5])(H)3	114.0700	0.000	1	114.0700	0.000	1	113.7923	0.258	3	114.0917	0.531	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH){2|C<4>,2|H<1>,3|O<2>}	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	115.2770	0.000	1	115.2770	0.000	1	115.2770	0.000	1	113.7620	4.590	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH){2|C<4>,2|H<1>,3|O<2>}	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	112.2470	0.000	1	112.2470	0.000	1	112.2470	0.000	1	113.7620	4.590	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:3:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C[6a]-3:C-4:	N[5,5a]-3:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5a]C[5]N[5])(C[5]C[5,5a]C[6a]C)(C[6a]C[6a]2)(CH3)	C[5,5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]C)(C[5]C[5,6a]HH)(N[5]C[5,6a]H)	C(C[5]C[5,5]C[6a]C[5])(H)3	C[5](C[5,5]N[5,5a]C[5]N[5])(C[5]C[5,5a]C[6a]C)(C[6a]C[6a]2)(CH3){5|H<1>,8|C<3>}	C[5,5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]C)(C[5]C[5,6a]HH)(N[5]C[5,6a]H){1|C<4>,8|C<3>}	C(C[5]C[5,5]C[6a]C[5])(H)3	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:3:3:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:N[5,6]-3:C[5]-3:C[5]-4:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(CHHS)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6a]O)(C[5]C[5]CH)	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(CHHS)(H){1|C<4>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6a]O)(C[5]C[5]CH){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	119.2800	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:3:4:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5,5]-3:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5])(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H){1|O<1>,1|S<4>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5])(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	118.9080	0.000	1	118.9080	0.000	1	118.9080	0.000	1	118.9080	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:3:4:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(OH)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(OH){1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:3:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H)	C[5,5](C[6a]C[6a,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[6a]C[6a,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:3:4:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C[5]-4:C[5]-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|N<2>,2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH){3|H<1>,6|C<3>}	C(C[5]C[5,5]C[5]H)(CCO)(H)2	113.8950	1.351	2	113.8950	1.824	2	113.8950	1.824	2	113.8950	1.824	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]N[5,6]C[6]H)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]N[5,6])(C[5]N[5]O)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]N[5,6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(O[5]N[5,6])(C[5]N[5]O){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5,6]H)(H)3	116.0090	0.000	1	116.0090	0.000	1	116.0090	0.000	1	116.0090	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(CH3)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O[5]C[5])(CF3)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(CH3)(H){1|C<3>,1|C<4>,2|O<2>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O[5]C[5])(CF3){1|C<3>,1|O<1>,2|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	118.9060	0.433	2	118.9060	0.187	2	118.9060	0.187	2	118.9060	0.187	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(CH3)(H){1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.4515	0.071	2	115.4515	0.005	2	114.4958	1.265	4	114.4958	1.265	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]SiH)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]SiH)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(O[5]C[5]){1|Si<4>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.5400	0.371	2	113.5400	0.137	2	114.4958	1.265	4	114.4958	1.265	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:3:3:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CF3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(C[5]N[5]S)	C(C[5]C[5,5]2H)(F)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CF3)(H){1|H<1>,1|S<1>,2|N<3>,2|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(C[5]N[5]S){1|Br<1>,1|H<1>,5|C<3>}	C(C[5]C[5,5]2H)(F)3	117.3810	0.000	1	117.3810	0.000	1	117.3810	0.000	1	116.5420	1.408	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:3:3:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CF3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H)	C(C[5]C[5,5]2H)(F)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CF3)(H){1|H<1>,1|S<1>,2|N<3>,2|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,4|C<3>}	C(C[5]C[5,5]2H)(F)3	115.7030	0.000	1	115.7030	0.000	1	115.7030	0.000	1	116.5420	1.408	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(CH3)(H){1|H<1>,1|O<2>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2H)(C[5]C[5]CH)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	116.8410	0.000	1	116.8410	0.000	1	115.0977	9.149	3	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]HO)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]HO)(CH3)(H){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	116.8470	0.000	1	116.8470	0.000	1	115.0977	9.149	3	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]HH)(CH3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]HH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]O[5]2H)(C[5]C[5]CH)(H){2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	111.6050	0.000	1	111.6050	0.000	1	115.0977	9.149	3	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]Cl2)(CClHH)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(Cl)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]Cl2)(CClHH)(H){1|O<1>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]HH)(H){2|Cl<1>,1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(Cl)(H)2	116.7430	0.000	2	116.7430	0.000	2	116.7430	0.000	2	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(CH3)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.4790	0.000	1	115.4790	0.000	1	113.5122	2.006	5	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.1880	0.000	1	113.0205	1.063	4	113.5122	2.006	5	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.2405	0.069	2	113.0205	1.063	4	113.5122	2.006	5	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.4130	0.000	1	113.0205	1.063	4	113.5122	2.006	5	114.6340	4.684	10	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,5]-4:C[3,5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[3,5]C[3]2O[5])(CHHO)(H)	C[5,5](N[5,5]C[5]O[5])(C[5]C[3,5]CH)(C[5]C[5]HO)(H)	C(C[5]C[3,5]C[5,5]H)(OH)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[3,5]C[3]2O[5])(CHHO)(H){1|O<2>,2|C<4>,5|H<1>}	C[5,5](N[5,5]C[5]O[5])(C[5]C[3,5]CH)(C[5]C[5]HO)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,5]H)(OH)(H)2	114.1260	2.660	2	114.1260	7.076	2	114.1260	7.076	2	113.0820	6.808	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2C)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(ON[6])(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2C)(C[5]C[5]CH)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(ON[6])(H)2	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	113.0820	6.808	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<1>,6|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	114.2900	0.000	1	114.2900	0.000	1	114.2900	0.000	1	114.2900	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]2)(C[5]C[5]CH)2(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2)(C[5]C[5]CH)2(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	115.4160	0.000	1	115.4160	0.000	1	115.4160	0.000	1	115.1960	0.097	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5]CH)(C[5]O[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5]CH)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)(H)2	114.9760	0.000	1	114.9760	0.000	1	114.9760	0.000	1	115.1960	0.097	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5,5](C[5]C[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5,6])	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,5](C[5]C[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5,6]){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)2	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(CF3)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(F)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(CF3)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]C[5]CH)(C[5]N[5]O){2|H<1>,7|C<3>}	C(C[5]C[5,5]C[5]H)(F)3	114.7600	0.000	1	114.7600	0.000	1	114.7600	0.000	1	114.7600	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(OH)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(OH)(H)2	117.7370	0.000	1	116.9205	1.333	2	116.9205	1.333	2	116.9205	1.333	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(OH)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]H)(OH)(H)2	116.1040	0.000	1	116.9205	1.333	2	116.9205	1.333	2	116.9205	1.333	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)2(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	117.7640	0.000	1	117.7640	0.000	1	117.7640	0.000	1	117.7640	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(CCHH)(H)	C[5,5](C[5]C[6a]N[5])(C[5]C[5,5]CH)(C[5]C[5,5]HH)(C[5]N[5]O)	C(C[5]C[5,5]2H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|O<1>,3|H<1>}	C[5,5](C[5]C[6a]N[5])(C[5]C[5,5]CH)(C[5]C[5,5]HH)(C[5]N[5]O){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]2H)(CH3)(H)2	114.1690	0.000	1	114.1690	0.000	1	114.1690	0.000	1	114.8340	0.938	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O){5|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]H)(CC3)(H)2	115.6485	0.339	2	115.6485	0.115	2	115.6485	0.115	2	114.8340	0.938	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[3]O[5]H)(CCHH)(H)	C[5,5](N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,5](N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	113.8700	0.000	1	113.8700	0.000	1	113.8700	0.000	1	114.8340	0.938	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	3:4:4:3:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CCCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]C[5]CH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CCCH)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]C[5]CH)(C[5]N[5]O){4|H<1>,5|C<3>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	115.5080	0.000	1	115.5080	0.000	1	115.5080	0.000	1	115.5080	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:2:3:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C[5]-3:O[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]HH)(CCHH)(H)	C[5,5](C[5]C[5]CH)(O[5]C[5,6])(C[5]O[5]O)(O[5]N[5])	C(C[5]C[5,5]C[5]H)(CCCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C[5,5](C[5]C[5]CH)(O[5]C[5,6])(C[5]O[5]O)(O[5]N[5]){2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(CCCH)(H)2	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)(H)	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5,5,6]O)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5,5,6]O)(C[5]C[5]CH)(H){2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	116.2410	0.000	1	116.2410	0.000	1	116.2410	0.000	1	116.2410	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6,6]C[6]H)(CH3)(H)	C[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(C[5]C[5,6]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6,6]C[6]H)(CH3)(H){1|C<3>,3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(C[5]C[5,6]CH)(O[5]C[5])(H){1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	113.5857	2.522	3	113.5857	6.358	3	113.5857	6.358	3	113.4398	4.717	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]FH)(CH3)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]FH)(CH3)(H){1|C<3>,1|N<2>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|F<1>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.0810	1.383	2	112.0810	1.913	2	113.2940	5.371	3	113.4398	4.717	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CH3)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.7200	0.000	1	115.7200	0.000	1	113.2940	5.371	3	113.4398	4.717	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(OH)(H)2	114.3440	0.000	1	114.3440	0.000	1	114.1705	0.060	2	114.1705	0.060	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CHHO)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(OS)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(OS)(H)2	113.9970	0.000	1	113.9970	0.000	1	114.1705	0.060	2	114.1705	0.060	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHH)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHH)(H){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	115.0950	0.296	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(NCH)(H)2	115.0450	0.000	1	115.0450	0.000	1	115.3535	0.190	2	115.0950	0.296	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(NOO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(NOO)(H)2	115.6620	0.000	1	115.6620	0.000	1	115.3535	0.190	2	115.0950	0.296	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5,5]-4:N[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]C)(CCHO)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]C)(CCHO)(H){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){1|H<1>,5|C<4>}	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	113.4360	0.000	1	113.4360	0.000	1	114.4045	1.876	2	114.4045	1.876	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5,5]-4:N[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]H)(CCHO)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]H)(CCHO)(H){1|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]N[5,5]CH)(O[5]C[5])(H){2|H<1>,4|C<4>}	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	115.3730	0.000	1	115.3730	0.000	1	114.4045	1.876	2	114.4045	1.876	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[3,5]C[3]C[5]O[3])(C[5,5]C[5,5]O[5]H)(CCHH)(H)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]CH)(O[5]C[5,5])(H)	C(C[5]C[3,5]C[5,5]H)(CC[5]HH)(H)2	C[5](C[3,5]C[3]C[5]O[3])(C[5,5]C[5,5]O[5]H)(CCHH)(H){3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]CH)(O[5]C[5,5])(H){2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[3,5]C[5,5]H)(CC[5]HH)(H)2	110.2900	0.000	1	110.2900	0.000	1	110.2900	0.000	1	115.3352	4.379	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O[5]C[5,5])(H){2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	115.9798	0.868	6	115.9798	0.754	6	115.9798	0.754	6	115.3352	4.379	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CHHS)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CHHS)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H){2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	117.0690	0.000	1	117.0690	0.000	1	115.9240	2.622	2	115.3352	4.379	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HN)(CHHS)(H)	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HN)(CHHS)(H){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(O[5]C[5,5])(H){1|N<3>,2|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	114.7790	0.000	1	114.7790	0.000	1	115.9240	2.622	2	115.3352	4.379	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:F-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CCCF)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(CH3)2(F)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CCCF)(H){1|C<3>,1|N<2>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(F)	115.4035	0.540	2	115.4035	0.291	2	115.4035	0.291	2	115.4035	0.291	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H)	C[5,5](C[5,5]C[4,5]C[5]H)(C[5]C[5]CH)(O[5]C[4,5])(H)	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[4,5]C[5]H)(C[5]C[5]CH)(O[5]C[4,5])(H){2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	115.3420	0.000	1	115.3420	0.000	1	115.3420	0.000	1	115.3420	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]O)(C[5,5]C[5]O[5]2)(CH3)(H)	C[5,5](C[5]C[5,5]CH)(C[5]C[5]HO)(O[5]C[5,5])(O[5]C[5])	C(C[5]C[5,5]2H)(H)3	C[5](C[5,5]C[5,5]C[5,6]O)(C[5,5]C[5]O[5]2)(CH3)(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[5,5](C[5]C[5,5]CH)(C[5]C[5]HO)(O[5]C[5,5])(O[5]C[5]){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]2H)(H)3	114.8460	0.000	1	114.8460	0.000	1	114.8057	0.168	3	116.5030	5.590	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5,5]C[5,5]2H)(CH3)(H)	C[5,5](C[5]C[5,5]CH)(C[5]C[5]HH)(O[5]C[5,5])(O[5]C[5])	C(C[5]C[5,5]2H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5,5]C[5,5]2H)(CH3)(H){1|O<2>,3|H<1>,5|C<4>}	C[5,5](C[5]C[5,5]CH)(C[5]C[5]HH)(O[5]C[5,5])(O[5]C[5]){4|C<4>,4|H<1>}	C(C[5]C[5,5]2H)(H)3	114.7855	0.578	2	114.7855	0.334	2	114.8057	0.168	3	116.5030	5.590	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(CH3)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5])2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(CH3)(H){3|C<4>,3|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5])2{4|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.0110	0.000	1	116.0110	0.000	1	118.2003	5.165	3	116.5030	5.590	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5]C[5]CH)2(O[5]C[5])2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)(H){1|H<1>,5|C<4>}	C[5,5](C[5]C[5]CH)2(O[5]C[5])2{1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	118.0420	0.000	1	118.0420	0.000	1	118.2003	5.165	3	116.5030	5.590	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HO)(CH3)(H)	C[5,5](C[5]C[5]CH)2(O[5]C[5])2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HO)(CH3)(H){1|H<1>,5|C<4>}	C[5,5](C[5]C[5]CH)2(O[5]C[5])2{1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	120.5480	0.000	1	120.5480	0.000	1	118.2003	5.165	3	116.5030	5.590	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:2:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CHHO)(H)	C[5,5](C[5]C[5]CH)2(O[5]C[5])2	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CHHO)(H){3|C<4>,3|H<1>}	C[5,5](C[5]C[5]CH)2(O[5]C[5])2{8|H<1>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	114.9515	1.634	2	114.9515	2.670	2	114.9515	2.670	2	114.9515	2.670	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	116.0970	0.000	1	116.0970	0.000	1	116.0970	0.000	1	116.0970	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	114.2250	0.000	1	114.2250	0.000	1	116.3286	1.750	12	116.3286	1.750	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	115.0570	0.000	1	115.0570	0.000	1	116.3286	1.750	12	116.3286	1.750	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	115.7640	0.376	5	115.7640	0.141	5	116.3286	1.750	12	116.3286	1.750	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	118.0653	0.867	3	118.0653	0.751	3	116.3286	1.750	12	116.3286	1.750	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH)	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	116.7780	0.000	1	116.7780	0.000	1	116.3286	1.750	12	116.3286	1.750	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	116.8670	0.000	1	116.8670	0.000	1	116.3286	1.750	12	116.3286	1.750	12	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CH3)	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CH3){2|C<4>,2|H<1>,2|N<3>}	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	119.9150	0.000	1	119.9150	0.000	1	117.1305	15.507	2	117.1305	15.507	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:2:4:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	114.3460	0.000	1	114.3460	0.000	1	117.1305	15.507	2	117.1305	15.507	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]C[5]H)(CH3)(H)	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]CH)(C[5]O[5]O)(H)	C(C[5]C[3,5]C[5,5]H)(H)3	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]C[5]H)(CH3)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]CH)(C[5]O[5]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,5]H)(H)3	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	111.2027	0.955	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[3x5]N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5,5](C[3x5]N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H){2|C<3>,2|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	110.1220	0.000	1	110.1220	0.000	1	110.1220	0.000	1	111.2027	0.955	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]H)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]H)(H){1|S<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.0250	0.000	1	112.0250	0.000	1	112.0250	0.000	1	111.2027	0.955	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:3:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(N[5]O[5]S)(H)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(OC)(H)	115.4860	0.000	1	115.4860	0.000	1	115.4860	0.000	1	115.4860	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5,5]CH)(C[5]O[5]O)(H)	C(C[5]C[5,5]2H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|O<1>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5,5]CH)(C[5]O[5]O)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5]2H)(CH3)(H)2	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	116.4850	5.856	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(C[5]C[5]C)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	117.8740	0.368	2	117.8740	0.135	2	117.8740	0.135	2	116.4850	5.856	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]C[5]H)(CCCH)(H)	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]CH)(C[5]O[5]O)(H)	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]C[5]H)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[3x5]C[3,5,5]C[5,5]C)(C[5]C[3,5]CH)(C[5]O[5]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	116.2227	5.178	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5,5]C[5,5]C[5]H)(CCCH)(H)	C[5,5](C[5,5]C[3,5]C[5]H)(C[5]C[3,5]CH)(C[5]O[5]O)(H)	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5,5]C[5,5]C[5]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[3,5]C[5]H)(C[5]C[3,5]CH)(C[5]O[5]O)(H){1|C<3>,2|H<1>,2|O<2>}	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	116.7900	0.000	1	116.7900	0.000	1	116.7900	0.000	1	116.2227	5.178	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCCH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)(H){1|C<3>,2|H<1>,3|O<2>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	118.8180	0.000	1	118.8180	0.000	1	118.8180	0.000	1	116.2227	5.178	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(N[5]O[5]S)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	115.9600	0.000	1	115.9600	0.000	1	115.9600	0.000	1	116.2227	5.178	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(C[5]O[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(C[5]O[5]O)(O[5]C[5]){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	118.1630	0.000	1	118.1630	0.000	1	118.1630	0.000	1	118.1630	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CC)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CC){2|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	115.6560	0.000	1	115.6560	0.000	1	115.6560	0.000	1	115.6770	0.001	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5]){1|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)2	115.6980	0.000	1	115.6980	0.000	1	115.6980	0.000	1	115.6770	0.001	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[3x5]-4:C[5]-4:C[5]-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C[5,5](C[3x5]C[5,5]O[5]2)(C[5]C[5]CH)(C[5]O[5]O)(OH)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C[5,5](C[3x5]C[5,5]O[5]2)(C[5]C[5]CH)(C[5]O[5]O)(OH){1|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	115.0270	0.000	1	115.0270	0.000	1	115.0270	0.000	1	114.1353	2.729	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[3]O[5]H)(CCHH)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O)(O[5]N[5])	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O)(O[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	112.2290	0.000	1	112.2290	0.000	1	112.2290	0.000	1	114.1353	2.729	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5]){1|C<4>,6|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	115.1500	0.000	1	115.1500	0.000	1	115.1500	0.000	1	114.1353	2.729	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:2:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HO)(CCHO)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HO)(CCHO)(H){1|O<1>,3|C<4>,3|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]O)(O[5]C[5]){1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	112.1620	0.817	2	112.1620	0.668	2	112.1620	0.668	2	112.1620	0.668	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CCHH)(H)	C[5,5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(C[5]N[5]C)(C[5]N[5]O)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5,5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(C[5]N[5]C)(C[5]N[5]O){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	115.9080	0.000	1	115.9080	0.000	1	115.9080	0.000	1	116.4260	0.537	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]O)(C[5]O[5]O)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CC[6a]HH)(H){2|C<4>,2|H<1>,2|O<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]O)(C[5]O[5]O){6|H<1>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	116.9440	0.000	1	116.9440	0.000	1	116.9440	0.000	1	116.4260	0.537	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:3:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C-4:N-2:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HO)(C[5]N[5]O)(N[5]C[5]H)	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HO)(C[5]N[5]O)(N[5]C[5]H){1|N<2>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	115.6550	0.000	1	115.6550	0.000	1	115.6550	0.000	1	115.6550	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH){2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	117.5460	0.000	1	117.5460	0.000	1	117.5460	0.000	1	117.5460	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5,5]C[5,5]2H)(CH3)(H)	C[5,5](C[5,5]C[3x5]O[5]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]2H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5,5]C[5,5]2H)(CH3)(H){1|O<2>,3|H<1>,5|C<4>}	C[5,5](C[5,5]C[3x5]O[5]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]2H)(H)3	115.2000	0.881	2	115.2000	0.776	2	115.2000	0.776	2	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H){1|C<3>,3|H<1>,6|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|N<3>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	112.7437	1.567	3	113.1268	2.223	4	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H){4|H<1>,6|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|N<3>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	114.2760	0.000	1	113.1268	2.223	4	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,2|H<1>,6|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	113.6920	0.000	1	114.8306	0.275	27	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|N<2>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	115.1050	0.000	1	114.8306	0.275	27	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	114.0780	0.000	1	114.8306	0.275	27	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|H<1>,1|O<1>,6|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	115.1300	0.177	2	114.8306	0.275	27	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){3|H<1>,6|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,6]CH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	114.8769	0.486	22	114.8306	0.275	27	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]O)(C[5]C[5,6]CH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,1|F<1>,1|H<1>,1|O<2>,5|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]O)(C[5]C[5,6]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	113.1160	0.000	1	113.1160	0.000	1	114.5640	0.842	32	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,6]C[5,6,6]C[6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(CH3)(H){2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,6]C[5,6,6]C[6]H)(C[5]C[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,7|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.0630	0.000	1	114.0630	0.000	1	114.0630	0.000	1	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,5](C[5,5,6]C[5,6,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){3|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.7970	0.000	1	116.7970	0.000	1	115.9305	0.747	6	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.9670	0.000	2	115.7572	0.708	5	115.9305	0.747	6	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.9300	0.000	2	115.7572	0.708	5	115.9305	0.747	6	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){3|H<1>,4|C<4>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){4|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.9920	0.000	1	115.7572	0.708	5	115.9305	0.747	6	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:B[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H)	C[5,5](C[5,5]B[3,5]P[5]H)(B[5]O[3,5]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,1|O<3>,4|C<3>}	C[5,5](C[5,5]B[3,5]P[5]H)(B[5]O[3,5]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,2|H<1>,7|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	111.6830	0.000	1	111.6830	0.000	1	113.6015	7.361	2	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:B[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H)	C[5,5](C[5,5]B[5]P[5]H)(B[5]C[6a]2O[5])(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,1|O<3>,4|C<3>}	C[5,5](C[5,5]B[5]P[5]H)(B[5]C[6a]2O[5])(C[5]C[5]CH)(H){1|C<4>,2|H<1>,8|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	115.5200	0.000	1	115.5200	0.000	1	113.6015	7.361	2	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|N<3>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]N[5]HH)(H){1|C<3>,1|S<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.1040	0.000	1	114.1040	0.000	1	115.2387	1.135	3	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.2180	0.000	1	115.8060	0.339	2	115.2387	1.135	3	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.3940	0.000	1	115.8060	0.339	2	115.2387	1.135	3	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.2300	0.000	1	113.3525	0.030	2	113.3525	0.030	2	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<2>,2|O<1>,3|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.4750	0.000	1	113.3525	0.030	2	113.3525	0.030	2	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]O[5]H)(CH3)(H){1|O<2>,2|H<1>,5|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	111.1970	0.000	1	111.1970	0.000	1	113.1953	4.551	3	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CC)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CC)(CH3)(H){1|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|C<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.4420	0.000	1	115.4420	0.000	1	113.1953	4.551	3	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H){1|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5]CH)(H){1|N<3>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.9470	0.000	1	112.9470	0.000	1	113.1953	4.551	3	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5]C[5,5,6]C[5]H)(CH3)(H)	C[5,5](C[5,5,6]O[5,6]C[5]C[6])(C[5]C[5,6,6]CH)(C[5]C[5]HO)(H)	C(C[5]C[5,6,6]C[5,5]H)(H)3	C[5](C[5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5]C[5,5,6]C[5]H)(CH3)(H){1|C<3>,1|O<2>,3|H<1>,6|C<4>}	C[5,5](C[5,5,6]O[5,6]C[5]C[6])(C[5]C[5,6,6]CH)(C[5]C[5]HO)(H){2|H<1>,2|O<2>,5|C<4>}	C(C[5]C[5,6,6]C[5,5]H)(H)3	114.9410	0.223	2	114.9410	0.050	2	114.9410	0.050	2	114.6262	1.414	53	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]CO)(H)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(H){2|H<1>,2|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]CO)(H){1|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	117.5980	0.000	1	117.5980	0.000	1	114.3383	16.852	3	114.3383	16.852	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CHHO)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CHHO)(H){2|C<3>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(H){2|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	115.6890	0.000	1	115.6890	0.000	1	114.3383	16.852	3	114.3383	16.852	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHHO)(H)	C[5,5](C[5,5]O[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5](C[5,5]O[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	109.7280	0.000	1	109.7280	0.000	1	114.3383	16.852	3	114.3383	16.852	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HO)(H)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CCO)(H)2	112.7430	0.000	1	112.7430	0.000	1	113.9710	7.938	3	113.9710	7.938	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CCHH)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CCHH)(H){1|N<3>,1|O<2>,3|H<1>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]N[5]HH)(H){1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	117.1940	0.000	1	117.1940	0.000	1	113.9710	7.938	3	113.9710	7.938	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(CCHH)(H)	C[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(CCHH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]N[5]HH)(H){1|C<4>,2|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	111.9760	0.000	1	111.9760	0.000	1	113.9710	7.938	3	113.9710	7.938	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]CH)2(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]CH)2(H){1|C<3>,1|N<2>,1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	113.5030	0.000	1	113.5030	0.000	1	113.1810	0.207	2	113.1810	0.207	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCHH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCHH)(H){1|C<3>,1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	112.8590	0.000	1	112.8590	0.000	1	113.1810	0.207	2	113.1810	0.207	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CC3)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CC3)(H){1|C<3>,1|O<2>,3|H<1>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CH3)3	118.4146	2.529	5	118.4146	6.394	5	118.4146	6.394	5	118.4146	6.394	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]O)(C[5,5]C[5]O[5]2)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(OH)	C(C[5]C[5,5]2H)(H)3	C[5](C[5,5]C[5,5]C[5,6]O)(C[5,5]C[5]O[5]2)(CH3)(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,6]C[6]C)(C[5,5]C[5]O[5]H)(C[5]C[5,5]CH)(OH){2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5,5]2H)(H)3	114.1870	0.000	1	114.1870	0.000	1	114.1870	0.000	1	115.2510	5.517	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H){4|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,3|C<4>,7|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	115.2510	5.517	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,3|C<4>,4|H<1>}	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(O[5]C[5]){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	117.1690	0.614	2	117.1690	0.377	2	117.1690	0.377	2	115.2510	5.517	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H)	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H){3|C<4>,5|H<1>}	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(O[5]C[5]){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(CCH)(H)2	114.3775	2.188	2	114.3775	4.790	2	114.3775	4.790	2	114.3775	4.790	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,5]-4:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6,6]C[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5,6,6]C[5,6,6]C[6,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]CH)(OH)	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,6,6]C[5,5]O)(C[5]C[5]HH)(CCHH)(H){3|H<1>,4|C<4>}	C[5,5](C[5,6,6]C[5,6,6]C[6,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]CH)(OH){1|C<3>,1|N<3>,4|C<4>,8|H<1>}	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	115.7270	0.000	1	115.7270	0.000	1	115.7270	0.000	1	116.6593	0.737	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5]C[5,5]HH)(C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H){2|C<4>,6|H<1>}	C[5,5](C[5]C[5,5]HH)(C[5]C[5]CH)(C[5]C[5]HH)(O[5]C[5]){1|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	116.8340	0.000	1	116.8340	0.000	1	117.1255	0.170	2	116.6593	0.737	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)2(O[5]C[5])	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,6|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)2(O[5]C[5]){1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	117.4170	0.000	1	117.4170	0.000	1	117.1255	0.170	2	116.6593	0.737	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(C[5]O[5]O){1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.7980	0.000	1	116.7980	0.000	1	116.7980	0.000	1	116.7980	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H)	C[5,5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>,3|C<4>,3|H<1>}	C[5,5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O){4|H<1>,5|C<4>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	117.8050	0.000	1	117.8050	0.000	1	117.8050	0.000	1	116.3610	4.170	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]CO)(C[5]C[5]HH)(N[5]C[5]C)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(H){1|C<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]CO)(C[5]C[5]HH)(N[5]C[5]C){1|C<3>,1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	116.3610	4.170	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:3:	4:4:4:2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CCCO)(H)	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]N[5]HH)(C[5]C[5]O)	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CCCO)(H){1|O<1>,1|S<4>,2|C<3>,4|H<1>}	C[5,5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]N[5]HH)(C[5]C[5]O){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	119.9300	0.000	1	119.9300	0.000	1	119.9300	0.000	1	119.9300	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:3:	4:4:4:3:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:C-4:C-3:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H)	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,5](C[5]C[5]CH)2(C[5]C[5]HH)(C[5]O[5]O){1|O<1>,4|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	119.1120	0.000	1	119.1120	0.000	1	119.1120	0.000	1	119.1120	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H)	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	117.1110	0.000	1	117.1110	0.000	1	116.4205	0.954	2	116.4205	0.954	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]P[5]CW)(CH3)(H)	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]P[5]CW)(CH3)(H){1|W<6>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5]P[5]C)(C[5]C[5]CH)(C[5]C[5]CW)(CH3){1|W<6>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.7300	0.000	1	115.7300	0.000	1	116.4205	0.954	2	116.4205	0.954	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[4,5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H)	C[5,5](C[4,5,5]C[4,5]C[4,6]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5,5](C[4,5,5]C[4,5]C[4,6]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	117.8610	0.000	1	117.8610	0.000	1	117.8610	0.000	1	117.8610	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:3:3:	4:3:2:1:	C[5,5]-4:C[5]-4:C-4:C-2:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)(OH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]CO)(C[5]N[5]O)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)(OH){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]C[5]CO)(C[5]N[5]O){1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]C[5]O)(OC)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(OC)(H)2	115.6310	0.000	1	115.6310	0.000	1	115.7120	0.013	2	115.7667	0.016	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CHHO)(OH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]C[5]O)(OC)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CHHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5]O)(OC)(H)2	115.7930	0.000	1	115.7930	0.000	1	115.7120	0.013	2	115.7667	0.016	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:S-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	115.8760	0.000	1	115.8760	0.000	1	115.8760	0.000	1	115.7667	0.016	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	111.1700	0.000	1	111.1700	0.000	1	112.7980	2.130	3	112.7980	2.130	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	113.6120	0.533	2	113.6120	0.284	2	112.7980	2.130	3	112.7980	2.130	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	3:4:4:3:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	115.6145	2.344	2	115.6145	5.495	2	115.6145	5.495	2	115.6145	5.495	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:N[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]HH)(CH3)(OSi)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CO)(N[5]N[5])(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]HH)(CH3)(OSi){1|H<1>,1|N<2>,3|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CO)(N[5]N[5])(H){2|C<4>,7|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	113.1260	0.000	1	113.1260	0.000	1	113.1260	0.000	1	110.6933	4.461	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]O)(Cl)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]O)(Cl)3	109.6260	0.000	1	109.6260	0.000	1	109.6260	0.000	1	110.6933	4.461	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CH3)(OC)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(O[5]N[5])(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CH3)(OC){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(O[5]N[5])(H){1|C<3>,1|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	109.3280	0.000	1	109.3280	0.000	1	109.3280	0.000	1	110.6933	4.461	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(CHHO)(OH)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]O)(OSi)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(CHHO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CO)(O[5]C[5])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(OSi)(H)2	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(OH)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]O)(NOO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]O)(NOO)(H)2	111.5880	0.000	1	111.5880	0.000	1	111.5880	0.000	1	111.5880	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:3:3:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CO)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:1:	4:4:3:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CO)(O[5]C[5])(H){1|O<2>,5|H<1>}	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	108.6140	0.000	1	108.6140	0.000	1	108.6140	0.000	1	108.6140	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:2:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi)	C[5,5](C[5,5,6]C[5,6]2C)(C[5]C[5]CO)(O[5]N[5])(OH)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5,5](C[5,5,6]C[5,6]2C)(C[5]C[5]CO)(O[5]N[5])(OH){2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]O)(CCH)(H)2	108.1785	0.428	2	108.1785	0.183	2	108.1785	0.183	2	108.1785	0.183	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CH3)(OH)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CO)(C[5]N[5]O)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CH3)(OH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CO)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH){3|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]HH)(H){3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	113.6430	0.407	2	113.6430	0.166	2	112.1657	6.630	3	112.7668	5.866	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]O)(CH3)(OC)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]O[5]HH)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]O)(CH3)(OC){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]O[5]HH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	109.2110	0.000	1	109.2110	0.000	1	112.1657	6.630	3	112.7668	5.866	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	N[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C[5,5](N[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5]CO)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OH){2|C<3>,5|H<1>}	C[5,5](N[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5]CO)(H){2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.5700	0.000	1	114.5700	0.000	1	114.5700	0.000	1	112.7668	5.866	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]CO)(H)	C(C[5]C[5,5]C[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH){1|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]C[5]CO)(H){1|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]O)(CH3)(H)2	114.8650	0.000	1	114.8650	0.000	1	114.8650	0.000	1	114.8650	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:N[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5])	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(C[5]C[5,5]C[5]O)(H)3	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OC)	C[5,5](C[3,5]C[3,5]O[3]H)(C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5,6]O)(H)3	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OC){1|O<1>,3|C<4>,3|O<2>,5|H<1>}	C[5,5](C[3,5]C[3,5]O[3]H)(C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[5]O[5]O){2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]O)(H)3	111.4610	0.000	1	111.4610	0.000	1	111.8720	0.338	2	112.5118	3.497	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OH)	C[5,5](C[3,5]C[3,5]O[3]H)(C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5,6]O)(H)3	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OH){1|O<1>,3|C<4>,3|O<2>,5|H<1>}	C[5,5](C[3,5]C[3,5]O[3]H)(C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[5]O[5]O){2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]O)(H)3	112.2830	0.000	1	112.2830	0.000	1	111.8720	0.338	2	112.5118	3.497	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(OH)	C[5,5](C[5]C[5]SiH)(C[5]C[5]CO)(C[5]C[5]HH)(C[5]O[5]O)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(OH){1|Si<4>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,5](C[5]C[5]SiH)(C[5]C[5]CO)(C[5]C[5]HH)(C[5]O[5]O){6|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	111.4720	0.196	5	111.4720	0.038	5	112.2472	3.636	6	112.5118	3.497	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HO)(CH3)(OH)	C[5,5](C[5]C[5]CO)(C[5]C[5]HH)2(C[5]O[5]O)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]3)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5,5](C[5]C[5]CO)(C[5]C[5]HH)2(C[5]O[5]O){1|O<2>,5|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	116.1230	0.000	1	116.1230	0.000	1	112.2472	3.636	6	112.5118	3.497	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:2:	4:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,2|N<3>,4|H<1>}	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]O)(H)3	115.3790	0.000	1	115.3790	0.000	1	115.3790	0.000	1	112.5118	3.497	9	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:3:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	N[5,5]-3:C[5]-3:C[5]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]CC)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]CC){2|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.8610	0.000	1	111.8610	0.000	1	111.8610	0.000	1	111.8610	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO){2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH){1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]N)(H)3	112.3840	0.000	1	112.3840	0.000	1	111.6490	0.406	3	111.6490	0.406	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO){2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH){1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]N)(H)3	111.2815	0.029	2	111.2815	0.001	2	111.6490	0.406	3	111.6490	0.406	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O)	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O){2|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]N)(H)3	115.8620	0.000	1	115.8620	0.000	1	115.8620	0.000	1	115.8620	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O)	C(C[5]C[5,5]C[5]N)(OH)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O){2|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]N)(OH)(H)2	115.1640	0.000	1	115.1640	0.000	1	115.1640	0.000	1	115.1640	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]O)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]O){1|C<4>,1|S<2>,3|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	113.6615	0.063	2	113.6615	0.004	2	113.6615	0.004	2	112.4710	1.608	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-3:C[5]-3:C[5]-4:N[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO)	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C){2|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	112.5290	0.000	1	112.5290	0.000	1	111.6773	0.851	3	112.4710	1.608	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:3:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-3:C[5]-3:C[5]-4:N[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C){3|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	111.2515	0.784	2	111.2515	0.615	2	111.6773	0.851	3	112.4710	1.608	5	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:2:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH)	C[5,5](C[5]C[4,5]O)(C[5]C[5]CC)(O[5]C[4,5])(C[5]O[5]O)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH){2|C<4>,2|O<1>}	C[5,5](C[5]C[4,5]O)(C[5]C[5]CC)(O[5]C[4,5])(C[5]O[5]O){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.5560	0.000	1	112.5560	0.000	1	112.5560	0.000	1	112.5560	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	3:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	113.0080	0.000	1	113.0080	0.000	1	113.0080	0.000	1	113.0080	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	3:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,5|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]N)(H)3	114.2320	0.175	2	114.2320	0.031	2	114.2320	0.031	2	114.2320	0.031	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]N)(OH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]N)(OH)(H)2	115.3160	0.560	2	115.3160	0.314	2	115.3160	0.314	2	115.3160	0.314	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	112.6660	0.000	1	111.9140	0.364	5	111.9140	0.364	5	111.5283	1.184	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	111.7260	0.500	4	111.9140	0.364	5	111.9140	0.364	5	111.5283	1.184	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(NOO)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(NOO)(H)2	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	111.5283	1.184	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	113.8165	0.347	2	113.8165	0.121	2	112.9077	2.538	3	112.9077	2.538	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	111.0900	0.000	1	111.0900	0.000	1	112.9077	2.538	3	112.9077	2.538	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:3:3:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,6|H<1>}	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-3:	C[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,6]CC)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO){2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,6]CC)(H){1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.4870	0.000	1	112.4870	0.000	1	112.4870	0.000	1	112.0225	0.432	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	3:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]O[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO){1|C<3>,1|O<2>,4|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]O[5]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	112.0225	0.432	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:3:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH)	C[5,5](C[5]C[5]CC)(C[5]C[5]O)(C[5]O[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH){2|C<3>,2|O<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[5,5]-4:N[5]-4:C-4:C-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]N[5]CC)(H)	C(C[5]C[5,5]N[5]C)(H)3	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]N[5]CC)(H){3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5]C)(H)3	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CN)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]N)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CN)(O[5]C[5])(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]N)(CCHO)(H)2	108.1150	0.000	1	108.1150	0.000	1	108.1150	0.000	1	108.1150	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5,5]C[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH){1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(N[5]C[5]C)(H){1|C<4>,7|H<1>}	C(C[5]C[5,5]C[5]C)(COO)(H)2	109.7680	0.000	1	109.7680	0.000	1	109.7680	0.000	1	109.7680	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:4:3:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]H)(CH3)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]H)(CH3){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.9860	0.000	1	113.9860	0.000	1	113.9860	0.000	1	113.9860	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO)	C[5,5](C[5,5]C[5,5,6]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO){3|H<1>,4|C<4>}	C[5,5](C[5,5]C[5,5,6]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H){3|C<4>,8|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	115.1292	0.242	4	115.1292	0.059	4	115.1292	0.059	4	114.3990	3.240	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	N[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO)	C[5,5](N[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO){3|C<4>,4|H<1>}	C[5,5](N[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(H){3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	110.3400	0.000	1	110.3400	0.000	1	110.3400	0.000	1	114.3990	3.240	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-3:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OHH)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OHH){2|C<4>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CO)(C[5]C[5]HH)(H){1|C<4>,1|O<3>,6|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.9680	0.092	2	114.9680	0.008	2	114.9680	0.008	2	114.3990	3.240	7	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:2:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-3:O[5]-2:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)2	C[5,5](C[5]C[5,5a]O)(O[5]C[5,5a])(C[5]C[5]CC)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)2{2|C<3>,2|O<1>}	C[5,5](C[5]C[5,5a]O)(O[5]C[5,5a])(C[5]C[5]CC)(O[5]C[5]){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.8440	1.912	2	111.8440	3.656	2	111.8440	3.656	2	111.8440	3.656	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5,5]-3:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]CH)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2)(C[5]C[5]CC)(CCCH)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]CH)(CH3)2{2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2)(C[5]C[5]CC)(CCCH){4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.1700	4.002	2	112.1700	16.018	2	112.1700	16.018	2	113.0463	13.102	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	N[5,5]-3:B[5]-3:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]B[5]C)(C[5]C[5]HH)(CH3)2	C[5,5](N[5,5]C[5,6a]C[5])(B[5]C[5,6a]N)(C[5]C[5]CC)(CCCH)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]B[5]C)(C[5]C[5]HH)(CH3)2{1|N<3>,2|C<3>,2|C<4>}	C[5,5](N[5,5]C[5,6a]C[5])(B[5]C[5,6a]N)(C[5]C[5]CC)(CCCH){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.9225	4.496	2	113.9225	20.218	2	113.9225	20.218	2	113.0463	13.102	4	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(O[5]C[5,6])(C[5]N[5]O)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<4>,1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(O[5]C[5,6])(C[5]N[5]O){2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.8195	1.128	2	112.8195	1.272	2	112.8195	1.272	2	111.4937	5.910	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:2:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5,5](C[5]C[4,5]O)(C[5]C[5]CC)(O[5]C[4,5])(C[5]O[5]O)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<4>,2|O<1>}	C[5,5](C[5]C[4,5]O)(C[5]C[5]CC)(O[5]C[4,5])(C[5]O[5]O){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	108.8420	0.000	1	108.8420	0.000	1	108.8420	0.000	1	111.4937	5.910	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:2:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5,5](C[5]C[4,5]O)(C[5]C[5]CC)(O[5]C[4,5])(C[5]O[5]O)	C(C[5]C[5,5]C[5]C)(CH3)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<4>,2|O<1>}	C[5,5](C[5]C[4,5]O)(C[5]C[5]CC)(O[5]C[4,5])(C[5]O[5]O){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]C)(CH3)(H)2	114.7200	0.000	1	114.7200	0.000	1	114.7200	0.000	1	114.7200	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HH)(CH3)2	C[5,5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]C[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HH)(CH3)2{1|O<1>,2|C<3>,3|C<4>}	C[5,5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]C[5]O)(O[5]C[5]){2|H<1>,3|C<3>,4|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	113.5290	0.031	2	113.5290	0.001	2	113.5290	0.001	2	113.5290	0.001	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:2:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(CCHH)(OS)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(OS)(H)	116.7940	0.000	1	116.7940	0.000	1	116.7940	0.000	1	116.7940	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[3,5,6]-4:C[5,5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5]C[5,6a]C[5]2)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5,6]CC)(C[5]C[3,5,6]HH)(C[5]N[5]O)	C(C[5]C[3,5,6]C[5,5]C)(H)3	C[5](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5]C[5,6a]C[5]2)(CH3)2{1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5,6]CC)(C[5]C[3,5,6]HH)(C[5]N[5]O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5]C[3,5,6]C[5,5]C)(H)3	112.1725	1.350	2	112.1725	1.822	2	112.1725	1.822	2	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]O)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(C[5]C[5,5]HH)(C[5]N[5]O)	C(C[5]C[5,5]2C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]O)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(C[5]C[5,5]HH)(C[5]N[5]O){1|H<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>}	C(C[5]C[5,5]2C)(H)3	112.1980	2.742	2	112.1980	7.519	2	111.1633	4.674	4	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2O[5])(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(C[5]C[5]HH)(C[5]N[5]O)	C(C[5]C[5,5]2C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2O[5])(CH3)2{1|C<4>,2|C<3>,2|N<3>,2|O<1>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(C[5]C[5]HH)(C[5]N[5]O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]C[5,5]2C)(H)3	110.1285	1.490	2	110.1285	2.220	2	111.1633	4.674	4	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]N[5,6]O)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]N[5,6]O){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.5355	1.565	2	111.5355	2.449	2	112.5870	0.548	12	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]N[5]O)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]N[5]O){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.8180	0.202	2	112.7973	0.103	10	112.5870	0.548	12	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]N[5]O)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]N[5]O){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.7921	0.356	8	112.7973	0.103	10	112.5870	0.548	12	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CH3)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]HH)(C[5]N[5]O){1|C<2>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	112.9895	1.088	2	112.9895	1.184	2	112.6505	1.867	4	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]HH)(C[5]N[5]O)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CH3)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]HH)(C[5]N[5]O){3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.3115	1.989	2	112.3115	3.956	2	112.6505	1.867	4	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]N[5]O)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2{1|C<4>,1|O<1>,2|N<3>,3|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]N[5]O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	112.1775	2.208	2	112.2051	1.825	8	112.2051	1.825	8	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]N[5]O)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	112.2143	1.257	6	112.2051	1.825	8	112.2051	1.825	8	112.2762	1.620	30	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5]O[5]2)(C[5]C[6a]N[5]H)(CH3)2	C[5,5](C[5]C[5]CC)(N[5]C[5]H)(O[5]C[5])(O[5]N[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5]O[5]2)(C[5]C[6a]N[5]H)(CH3)2{1|H<1>,2|C<3>,3|C<4>}	C[5,5](C[5]C[5]CC)(N[5]C[5]H)(O[5]C[5])(O[5]N[5]){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	110.8450	3.243	2	110.8450	10.516	2	110.8450	10.516	2	110.8450	10.516	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C[5]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5,5](C[5]C[5]CC)(C[5]C[5]O)(C[5]O[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<3>,2|O<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:3:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C[5]-3:O[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5,5](C[5]C[5]CC)(C[5]C[5]O)(C[5]O[5]O)(O[5]C[5])	C(C[5]C[5,5]C[5]C)(CHHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<3>,2|O<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]O)(C[5]O[5]O)(O[5]C[5]){1|C<3>,3|H<1>}	C(C[5]C[5,5]C[5]C)(CHHO)(H)2	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	107.7590	0.000	1	107.7590	0.000	1	107.7590	0.000	1	107.7590	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){2|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]C)(NCS)(H)2	114.1460	0.000	1	114.1460	0.000	1	114.1460	0.000	1	114.1460	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3){1|N<3>,3|C<3>}	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH){1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:3:4:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:N-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH)	C(C[5]C[5,5]C[5]C)(CF3)(H)2	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3){1|N<3>,3|C<3>}	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH){1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(CF3)(H)2	108.6290	0.000	1	108.6290	0.000	1	108.6290	0.000	1	108.6290	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3)	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3){4|C<4>,5|H<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2{1|C<4>,7|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	106.4380	0.000	1	106.4380	0.000	1	106.4380	0.000	1	106.4380	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO)	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO){2|C<4>,4|H<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2{8|H<1>}	C(C[5]C[5,5]C[5]C)(CCH)(H)2	107.1190	0.000	1	107.1190	0.000	1	107.1190	0.000	1	107.1190	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3)	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3){4|C<4>,5|H<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2{1|C<4>,7|H<1>}	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	113.0540	0.000	1	113.0540	0.000	1	113.0540	0.000	1	113.0540	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO)	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO){2|C<4>,4|H<1>}	C[5,5](C[5]C[5]CC)(C[5]C[5]HH)(O[5]C[5])2{8|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	113.1740	0.000	1	113.1740	0.000	1	113.1740	0.000	1	111.7537	1.644	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:2:2:	4:4:2:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO)	C[5,5](C[5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])2	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C[5,5](C[5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])2{1|O<2>,2|C<4>,8|H<1>}	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	111.0435	0.511	2	111.0435	0.261	2	111.0435	0.261	2	111.7537	1.644	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:C-4:	C[5]-4:C[5]-4:O[5]-2:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2O[5])(CH3)2	C[5,5](C[5]C[5,5]CC)(C[5]C[5,6]HH)(O[5]N[5,6])(C[5]C[5]O)	C(C[5]C[5,5]2C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2O[5])(CH3)2{1|C<4>,2|C<3>,2|N<3>,2|O<1>,4|H<1>}	C[5,5](C[5]C[5,5]CC)(C[5]C[5,6]HH)(O[5]N[5,6])(C[5]C[5]O){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5]2C)(H)3	112.1320	4.902	2	112.1320	24.026	2	112.1320	24.026	2	112.1320	24.026	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]H)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]H)(H){1|C<3>,2|C<4>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.0125	1.737	2	112.0125	3.018	2	112.0125	3.018	2	112.0353	1.511	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.0810	0.000	1	112.0810	0.000	1	112.0810	0.000	1	112.0353	1.511	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5,5]C[5]C)(OSi)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(OSi)(H)2	113.4250	0.000	1	113.4250	0.000	1	113.4250	0.000	1	113.4250	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5]-4:N[5]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]O)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5]C[5,6a]C[5,6]O)(C[5]C[5,6]CC)(N[5]C[5,6a]H)(OH)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5]N[5]O)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5,6]O)(C[5]C[5,6]CC)(N[5]C[5,6a]H)(OH){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	110.7860	1.045	2	110.7860	1.092	2	110.7860	1.092	2	110.7860	1.092	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2N[5])(CH3)2	C[5,5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]C[5,6a]O)(N[5]C[5,6a]H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2N[5])(CH3)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[5,5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	113.1665	0.499	2	113.1665	0.249	2	113.1665	0.249	2	113.1665	0.249	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]2H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]2H)(CH3)2{1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|O<1>,3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.0850	1.253	2	112.0850	1.570	2	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3)	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|Cl<1>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.5320	0.000	1	112.5320	0.000	1	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.6535	2.606	2	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,4|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.2545	1.226	4	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.0635	1.471	2	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.4685	1.966	2	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.7540	3.465	2	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,4|H<1>,5|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){3|C<4>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.0530	1.393	2	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|P<4>,4|H<1>,5|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){3|C<4>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.5205	1.566	4	112.0603	2.422	18	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3){1|O<2>,4|H<1>,5|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){3|C<4>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	113.7770	0.000	1	113.7770	0.000	1	112.1620	2.176	22	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[3x5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2	C[5,5](C[3x5,6]C[5,5]C[5,6]2)(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2{2|H<1>,5|C<4>}	C[5,5](C[3x5,6]C[5,5]C[5,6]2)(C[5]C[5]CC)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.5752	3.449	4	111.5752	11.896	4	111.5752	11.896	4	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]N[5]CH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]N[5]CH)(H){1|C<3>,1|C<4>,1|N<3>,1|S<4>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.4745	1.718	2	113.4745	2.950	2	113.6283	2.100	10	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]O[5]CH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CC)(C[5]O[5]CH)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.4885	2.856	2	113.4885	8.157	2	113.6283	2.100	10	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]CH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]CH)(H){1|O<2>,1|S<4>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.7755	1.101	4	113.7755	1.212	4	113.6283	2.100	10	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[3x5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]O[5]CH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]CC)(C[5]O[5]CH)(H){1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	113.6275	1.996	2	113.6275	3.985	2	113.6283	2.100	10	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2	C[5,5](C[5,5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]CC)(C[5]C[5]HH)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.9985	3.159	2	111.9985	9.977	2	111.9985	9.977	2	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.2283	1.341	4	111.2283	1.799	4	111.2283	1.799	4	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)(O)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)(O){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.7660	0.000	1	111.7660	0.000	1	111.7660	0.000	1	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5,5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)2	C[5,5](C[5,6]C[5,5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)2{3|H<1>,4|C<4>}	C[5,5](C[5,6]C[5,5,6]C[6]H)(C[5,5]C[5]2C)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,8|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.5705	5.025	2	112.5705	25.255	2	112.5705	25.255	2	112.3548	3.776	45	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(OH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3){1|O<2>,4|H<1>,5|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){3|C<4>,8|H<1>}	C(C[5]C[5,5]C[5,6]C)(OH)(H)2	109.7160	0.000	1	109.7160	0.000	1	109.7160	0.000	1	110.7890	2.303	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)(O)	C(C[5]C[5,5]C[5]C)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(C[5]C[5]HH)(O){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]C)(OC)(H)2	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	110.7890	2.303	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3)	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]C[5,6]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]C[5,6]CC)(C[5]C[5]HH)(H){1|Cl<1>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]O)(CH3)2	C[5,5](C[5,5]N[5,6]C[5]C)(C[5]C[5,5]CC)(C[5]C[5,6]HH)(OH)	C(C[5]C[5,5]2C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]O)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,5]N[5,6]C[5]C)(C[5]C[5,5]CC)(C[5]C[5,6]HH)(OH){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,5]2C)(H)3	111.1890	2.638	2	111.1890	6.956	2	111.1890	6.956	2	111.6433	4.097	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]2C)(C[5]C[5]HH)(O[5]C[5])	C(C[5]C[5,5]C[5]2)(H)3	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]2C)(C[5]C[5]HH)(O[5]C[5]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,8|H<1>}	C(C[5]C[5,5]C[5]2)(H)3	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	111.6433	4.097	3	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2	C[5,5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]C[5]HH)(C[5]N[5]O)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2{1|C<4>,1|O<1>,2|C<3>,2|N<3>,6|H<1>}	C[5,5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	111.7340	1.638	2	111.7340	2.682	2	111.7340	2.682	2	111.7340	2.682	2	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,3|C<4>,6|H<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.8725	2.061	2	112.8725	4.249	2	112.8725	4.249	2	112.8813	4.073	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(CH3)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.1055	1.766	2	112.1055	3.118	2	112.1055	3.118	2	112.8813	4.073	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-4:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2	C[5,5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]C[5]HH)(C[5]O[5]HO)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<2>,7|H<1>}	C[5,5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(C[5]C[5]HH)(C[5]O[5]HO){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	113.6660	3.250	2	113.6660	10.562	2	113.6660	10.562	2	112.8813	4.073	6	114.1652	7.729	884	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:H-1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(O[5]N[5,6,6])(CH3)(H)	C[5,6,6](C[5,3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(C[5]O[5]CH)(H)	C(C[5]C[5,6,6]O[5]H)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(O[5]N[5,6,6])(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5,6,6](C[5,3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(C[5]O[5]CH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,6,6]O[5]H)(H)3	114.2430	0.606	3	114.2430	0.368	3	114.2430	0.368	3	114.2430	0.368	3	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,6,6]-4:O[5]-2:C-4:H-1:	C[5,6,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(O[5]C[5])(CCHH)(H)	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[6,6]C[6]2C)(C[5]O[5]CH)(H)	C(C[5]C[5,6,6]O[5]H)(CC)(H)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(O[5]C[5])(CCHH)(H){1|C<2>,1|C<3>,2|H<1>,3|C<4>}	C[5,6,6](C[5,6,6]C[5]C[6]2)(C[6,6]C[6]2C)(C[5]O[5]CH)(H){1|C<4>,1|O<1>,2|O<2>,7|H<1>}	C(C[5]C[5,6,6]O[5]H)(CC)(H)2	115.2800	0.000	1	115.2800	0.000	1	115.2800	0.000	1	115.2800	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(O[5]C[5,6])(CH3)(H)	C[5,6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[5,6]C[5,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]O[5]H)(H)3	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(O[5]C[5,6])(CH3)(H){2|C<4>,2|N<3>,6|H<1>}	C[5,6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[5,6]C[5,6]HH)(C[5]O[5]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C(C[5]C[5,6,6]O[5]H)(H)3	118.5340	0.078	2	118.5340	0.006	2	118.5340	0.006	2	118.5340	0.006	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2{2|C<3>,2|C<4>,3|H<1>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]HH)(C[5]O[5]CC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5,6,6]O[5]C)(H)3	113.5505	4.024	2	113.5505	16.194	2	113.5505	16.194	2	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,4x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,5,3x6])(CH3)2	C[5,6,6](C[5,4x6]C[5,5,3x6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,5,3x6])(CH3)2{1|O<2>,2|H<1>,4|C<4>}	C[5,6,6](C[5,4x6]C[5,5,3x6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6,6]O[5]C)(H)3	114.4205	3.440	2	114.4205	11.834	2	113.8423	4.361	20	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,4x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6,6](C[5,4x6]C[3,3x6]C[5,6,6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[5,4x6]C[3,3x6]C[5,6,6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5]C[5,6,6]O[5]C)(H)3	113.8787	2.114	4	113.8787	4.469	4	113.8423	4.361	20	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,4x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6,6]O[5]C)(H)3	113.6802	2.047	6	113.7493	4.371	14	113.8423	4.361	20	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,4x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,6,6]O[5]C)(H)3	114.1130	2.949	2	113.7493	4.371	14	113.8423	4.361	20	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,4x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H){1|C<4>,1|O<2>,4|C<3>}	C(C[5]C[5,6,6]O[5]C)(H)3	113.6600	3.752	2	113.7493	4.371	14	113.8423	4.361	20	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:O[5]-2:C-4:C-4:	C[5,4x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6,6]O[5]C)(H)3	C[5](C[5,6,6]C[5,4x6]C[6,6]H)(O[5]C[5,6,6])(CH3)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]HH)(C[5]O[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,6,6]O[5]C)(H)3	113.7157	2.065	4	113.7493	4.371	14	113.8423	4.361	20	113.8158	4.725	22	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5,6,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6,6]-3:C[5]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H)	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]N[6])(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]N[6])(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,3|C<4>,7|H<1>}	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	118.5390	0.000	1	118.5390	0.000	1	118.5390	0.000	1	118.5390	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-3:C-4:H-1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,5,6,6]C[5,6,6]H)(C[5]C[5]O[5])(CH3)(H)	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]O[5])(C[5,6,6]N[5,5,6]C[5,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,5,6,6]C[5,6,6]H)(C[5]C[5]O[5])(CH3)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>,2|O<2>}	C[5,6,6](C[5,5,6,6]C[5,5,6]O[5,6]O[5])(C[5,6,6]N[5,5,6]C[5,6]H)(C[5]C[5]CH)(H){1|C<3>,3|H<1>,4|C<4>}	C(C[5]C[5,6,6]C[5]H)(H)3	111.4330	0.000	1	111.4330	0.000	1	111.4330	0.000	1	111.4330	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:3:4:1:	4:4:4:4:	4:2:1:1:	C[5,6,6]-4:C[5]-3:C-4:H-1:	C[6,6]-4:C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]O)(CHHO)(H)	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(OC)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]O)(CHHO)(H){5|C<4>,5|H<1>}	C[5,6,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,4|H<1>,5|C<4>}	C(C[5]C[5,6,6]C[5]H)(OC)(H)2	117.1065	0.689	2	117.1065	0.475	2	117.1065	0.475	2	117.1065	0.475	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H)	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]N[6]H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H){1|N<4>,3|C<4>,6|H<1>}	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]N[6]H)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,3|C<4>,9|H<1>}	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	121.5210	0.438	2	121.5210	0.192	2	121.5210	0.192	2	121.5210	0.192	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:N[5]-3:C-4:O-2:	C[5,6,6]-4:C[3x6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(CH3)(OH)	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6,6a]2H)(C[5]N[5]CO)(H)	C(C[5]C[5,6,6]N[5]O)(H)3	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6,6a]2H)(C[5]N[5]CO)(H){1|O<1>,2|C<4>,4|C<3>}	C(C[5]C[5,6,6]N[5]O)(H)3	111.9835	0.284	2	111.9835	0.080	2	111.9835	0.080	2	111.9835	0.080	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:3:4:2:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(OH)	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]N[6]O)(C[5]C[5]CO)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]O)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(OH){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]N[6]O)(C[5]C[5]CO)(C[6]C[6]HH){1|O<1>,3|C<4>,8|H<1>}	C(C[5]C[5,6,6]C[5]O)(CCHH)(H)2	121.8890	0.000	1	121.8890	0.000	1	121.8890	0.000	1	121.8890	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	2:3:4:4:	4:4:4:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[6,6]-3:C[5]-4:C[6]-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H)	C[5,6,6](O[5,6]C[5,6])(C[6,6]C[6]2)(C[5]C[5]CH)(C[6]C[6]CH)	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C[5,6,6](O[5,6]C[5,6])(C[6,6]C[6]2)(C[5]C[5]CH)(C[6]C[6]CH){1|C<4>,2|C<3>,7|H<1>}	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	118.9440	0.000	1	118.9440	0.000	1	118.9440	0.000	1	118.9440	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	3:4:4:3:	4:4:4:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-3:C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5,6,6](C[5,6,6]C[4,6,6]C[5])(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(C[6]N[6]O)	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6,6](C[5,6,6]C[4,6,6]C[5])(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(C[6]N[6]O){1|Cl<1>,4|C<4>,5|H<1>}	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:H-1:	C[5,6,6]-4:O[5,6]-2:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5]C[5,5,6]C[5]H)(CH3)(H)	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(O[5,6]C[5,5,6])(C[5]C[5,5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5,5]H)(H)3	C[5](C[5,6,6]C[5,6,6]O[5,6]C[6])(C[5,5]C[5,5,6]C[5]H)(CH3)(H){1|C<3>,1|O<2>,3|H<1>,6|C<4>}	C[5,6,6](C[5,6,6]C[5,6]C[5]C[6])(O[5,6]C[5,5,6])(C[5]C[5,5]CH)(C[6]C[6]HH){1|C<3>,1|O<2>,4|C<4>,7|H<1>}	C(C[5]C[5,6,6]C[5,5]H)(H)3	114.8335	0.947	2	114.8335	0.896	2	114.8335	0.896	2	114.8335	0.896	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[6,6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6,6](C[5,6,6]C[4,6,6]C[5]C)(C[6,6]C[4,6,6]O)(C[5]C[5]CH)(H)	C(C[5]C[5,6,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5,6,6](C[5,6,6]C[4,6,6]C[5]C)(C[6,6]C[4,6,6]O)(C[5]C[5]CH)(H){2|C<4>,6|H<1>}	C(C[5]C[5,6,6]C[5]H)(C[6a]C[6a]2)(H)2	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]HH)(C[5]C[5]CH)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6,6]C[5]H)(H)3	114.5320	0.021	2	114.5320	0.000	2	114.5320	0.000	2	114.5320	0.000	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CCHH)(H)	C[5,6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]O[6]O)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CCHH)(H){1|H<1>,2|O<1>,2|O<2>,3|C<4>}	C[5,6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]O[6]O)(C[5]C[5]CH)(C[6]C[6]O){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	112.1165	1.141	2	112.1165	1.301	2	112.1165	1.301	2	112.1165	1.301	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5,6,6](C[5,6,6]C[4,6,6]C[5]Br)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(C[6]N[6]O)	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|Br<1>,1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|O<1>}	C[5,6,6](C[5,6,6]C[4,6,6]C[5]Br)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(C[6]N[6]O){1|Br<1>,1|O<1>,4|C<4>,4|H<1>}	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	121.3000	0.000	1	121.3000	0.000	1	121.3000	0.000	1	121.3000	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,7|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH){1|O<2>,3|C<4>,7|H<1>}	C(C[5]C[5,6,6]C[5]H)(H)3	117.8420	0.000	1	117.8420	0.000	1	116.6756	0.880	5	116.6756	0.880	5	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,6,6](C[5,6]C[5,6]C[5]O)(C[6,6]C[6,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[5,6,6](C[5,6]C[5,6]C[5]O)(C[6,6]C[6,6]HH)(C[5]C[5]CH)(C[6]C[6]HO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6,6]C[5]H)(H)3	117.0210	0.000	1	117.0210	0.000	1	116.6756	0.880	5	116.6756	0.880	5	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[5,6,6](C[5,6]C[5]C[6]H)(C[6,6]C[6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,6,6]C[5]H)(H)3	115.9960	1.047	2	115.9960	1.095	2	116.6756	0.880	5	116.6756	0.880	5	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6,6]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5,6,6](C[5,6]C[5]C[6]O)(C[6,6]C[6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,6,6](C[5,6]C[5]C[6]O)(C[6,6]C[6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6,6]C[5]H)(H)3	116.5230	0.000	1	116.5230	0.000	1	116.6756	0.880	5	116.6756	0.880	5	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:2:2:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C[6]-4:	C[5]-4:O-2:O-2:H-1:	C[5](C[5,6,6]C[5,6,6]C[6]2)(C[5]C[5]HH)(CHOO)(H)	C[5,6,6](C[5,6,6]C[6,6]C[5]O[6])(C[5]C[5]CH)(C[6]C[6]HH)(C[6]O[6]CH)	C(C[5]C[5,6,6]C[5]H)(OC)(OO)(H)	C[5](C[5,6,6]C[5,6,6]C[6]2)(C[5]C[5]HH)(CHOO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,6,6](C[5,6,6]C[6,6]C[5]O[6])(C[5]C[5]CH)(C[6]C[6]HH)(C[6]O[6]CH){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6,6]C[5]H)(OC)(OO)(H)	121.4240	0.000	1	121.4240	0.000	1	121.4240	0.000	1	121.4240	0.000	1	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	117.5730	0.000	1	117.5730	0.000	1	117.5730	0.000	1	116.6017	1.360	3	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H)	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[5,5,3x6]C[5,5,6,6]C[5,3x6]O)(C[6,6]C[3x6]HH)(C[5]C[5]CH)(CH3){2|H<1>,3|C<3>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	116.1160	1.143	2	116.1160	1.306	2	116.1160	1.306	2	116.6017	1.360	3	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H)	C[5,6,6](C[5,6,6]C[5,6]N[6]O[5])(C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6,6](C[5,6,6]C[5,6]N[6]O[5])(C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH){1|C<3>,1|O<2>,3|C<4>,9|H<1>}	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	117.3170	0.274	2	117.3170	0.075	2	117.3170	0.075	2	117.3170	0.075	2	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[4x6]HH)(C[5]C[5,5]CC)(H)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[4x6]HH)(C[5]C[5,5]CC)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	112.9365	1.827	4	112.9365	3.339	4	112.3841	2.239	12	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2{1|C<4>,1|O<1>,2|N<3>,3|C<3>,4|H<1>}	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	112.1655	2.822	2	112.4655	2.999	4	112.3841	2.239	12	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5,6a]C[5]2)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	112.7655	0.820	2	112.4655	2.999	4	112.3841	2.239	12	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<2>,7|H<1>}	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	111.5890	1.310	2	111.7502	0.921	4	112.3841	2.239	12	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5,5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H)	C(C[5]C[5,6,6]C[5,5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5,5]C[5]3)(CH3)2{1|C<4>,1|O<1>,2|C<3>,2|N<3>,6|H<1>}	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5,5]CC)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6,6]C[5,5]C)(H)3	111.9115	0.972	2	111.7502	0.921	4	112.3841	2.239	12	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(CH3)2	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5]CC)(H)	C(C[5]C[5,6,6]C[5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(CH3)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5]CC)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5,6,6]C[5]C)(H)3	110.9430	4.267	2	110.9430	18.205	2	111.7015	8.764	4	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]O[5]CC)(CH3)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[5x6]HH)(C[5]C[5]CC)(H)	C(C[5]C[5,6,6]C[5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]O[5]CC)(CH3)2{2|H<1>,3|C<4>}	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[5x6]HH)(C[5]C[5]CC)(H){1|O<2>,3|H<1>,5|C<4>}	C(C[5]C[5,6,6]C[5]C)(H)3	112.4600	2.406	2	112.4600	5.787	2	111.7015	8.764	4	112.2134	3.488	16	114.7830	9.664	74	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)(H)	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6a]C[5,6]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CH)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]C[5,6]H)(H)3	114.6895	0.131	2	114.6895	0.017	2	114.6895	0.017	2	114.6895	0.017	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3)(H)	C[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(N[6]C[6]S)(H)	C(C[5]C[5,6a]C[5,6]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3)(H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(N[6]C[6]S)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]H)(H)3	112.8260	0.000	2	112.8260	0.000	2	112.8260	0.000	2	112.8260	0.000	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	4:4:3:1:	4:3:3:1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCCH)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCCH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]CH)(C[6]O[6]O)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	119.5320	0.000	1	119.5320	0.000	1	119.5320	0.000	1	115.0913	14.927	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	4:4:3:1:	4:3:3:1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CC[6a]CH)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CC[6a]CH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]CH)(C[6]O[6]O)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	112.8710	0.523	2	112.8710	0.274	2	112.8710	0.274	2	115.0913	14.927	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	4:4:3:3:	4:3:1:1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6]-3:C[6]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(CCHH)(H)	C[5,6](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(C[6]N[6]O)2	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(CCHH)(H){2|H<1>,2|N<3>,2|O<1>,3|C<3>}	C[5,6](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(C[6]N[6]O)2{2|C<4>,5|C<3>}	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	117.9820	0.000	1	117.9820	0.000	1	117.9820	0.000	1	117.9820	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-3:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5,6]C[5,6]2H)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]2H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5,6]C[5,6]2H)(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H){2|C<3>,4|H<1>,5|C<4>}	C(C[5]C[5,6]2H)(H)3	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCHH)(H)	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCHH)(H){1|O<2>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]CH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	115.9160	0.000	1	115.9160	0.000	1	115.9160	0.000	1	115.9160	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:2:	4:3:4:4:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C-4:O-2:	C[5]-4:N[5]-3:C[6]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH)	C[5,6](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH)	C(C[5]C[5,6a]C[5,6]O)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH){2|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,6]O)(CN[5]HH)(H)2	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:3:	4:3:4:4:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5]-4:N[5]-3:C[6]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH)	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO){2|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	118.0660	0.000	1	118.0660	0.000	1	116.5998	3.889	6	116.5998	3.889	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:3:	4:3:4:4:	4:4:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C[5]-4:N[5]-3:C[6]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH)	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	116.3066	2.053	5	116.3066	4.216	5	116.5998	3.889	6	116.5998	3.889	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5,6]-3:C[5]-4:O[6]-2:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2{1|C<4>,1|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.9200	2.390	4	111.9200	5.711	4	111.9200	5.711	4	111.7244	4.023	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5]-3:C[5]-4:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]C)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|C<4>,1|H<1>,5|C<3>}	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]C){1|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.5610	1.172	2	112.5610	1.374	2	111.5940	3.764	6	111.7244	4.023	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5]-3:C[5]-4:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{2|H<1>,5|C<3>}	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.1105	2.209	4	111.1105	4.880	4	111.5940	3.764	6	111.7244	4.023	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CH3)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2{1|C<4>,1|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CH3){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.7715	1.791	4	111.7715	3.209	4	111.9050	2.303	6	111.9050	2.303	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6])(CH3)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6])(CH3){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.1720	1.294	2	112.1720	1.674	2	111.9050	2.303	6	111.9050	2.303	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5,6]-3:C[5]-4:N[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]H)(CH3)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(N[6]C[6a]C[6])(H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]H)(CH3)2{1|H<1>,5|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(N[6]C[6a]C[6])(H){1|C<4>,2|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.3715	0.593	2	112.3715	0.352	2	112.3715	0.352	2	112.3715	0.352	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5a]C[6])(C[5]C[5,5a]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,5a]C[5,6]C)(H)3	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,5a]C[6])(C[5]C[5,5a]CC)(C[6]C[6]HH)(H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C(C[5]C[5,5a]C[5,6]C)(H)3	111.8145	0.750	2	111.8145	0.563	2	111.8145	0.563	2	112.1507	0.968	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]C[6]HH)(H){1|C<4>,1|P<4>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.9235	0.528	2	111.7182	0.789	4	111.7695	0.516	6	112.1507	0.968	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]C[6]HH)(H){1|C<4>,5|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.5130	1.386	2	111.7182	0.789	4	111.7695	0.516	6	112.1507	0.968	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]O[6]HH)(H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]O[6]HH)(H){1|S<2>,3|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.8720	0.424	2	111.8720	0.180	2	111.7695	0.516	6	112.1507	0.968	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]H)(CH3)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]C[6]CC)(H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]H)(CH3)2{1|H<1>,3|C<3>,3|C<4>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6]C[6]CC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5,6]C)(H)3	113.6305	0.299	2	113.6305	0.089	2	113.6305	0.089	2	112.1507	0.968	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:2:3:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:O[5]-2:C[6]-3:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2O[5])(CH3)2	C[5,6](C[5]C[5,6a]CC)(O[5]C[5,6a])(C[6]N[6]O)2	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2O[5])(CH3)2{3|O<1>,4|N<3>}	C[5,6](C[5]C[5,6a]CC)(O[5]C[5,6a])(C[6]N[6]O)2{1|N<3>,2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.3610	0.776	2	112.3610	0.603	2	112.3610	0.603	2	112.3610	0.603	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.7348	2.492	8	111.7348	6.210	8	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|Br<1>,1|C<4>,1|H<1>,4|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	110.7243	0.719	12	111.4394	1.952	62	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|C<4>,1|H<1>,5|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	110.5762	0.970	6	111.4394	1.952	62	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.7521	1.477	44	111.4394	1.952	62	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]C)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]C){4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.8940	2.390	2	112.8940	5.712	2	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	111.8541	1.381	18	111.8541	1.908	18	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{1|C<4>,1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O){4|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.2400	1.796	10	112.2400	3.224	10	111.6468	2.423	100	111.6468	2.423	100	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]HH)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(CH3)2{2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]HH){1|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.6770	2.059	4	112.6770	4.239	4	112.6770	4.239	4	112.6770	4.239	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-3:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5])(C[5,6]C[5,6]2H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5,6]C[6]O[5]2)(C[5]C[5,5]CC)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5])(C[5,6]C[5,6]2H)(CH3)2{1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5,6]C[6]O[5]2)(C[5]C[5,5]CC)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	113.5410	6.034	2	113.5410	36.415	2	113.5410	36.415	2	112.8945	12.717	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)2{2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[5,6]C)(H)3	112.2480	0.256	2	112.2480	0.066	2	112.2480	0.066	2	112.8945	12.717	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	3:4:4:4:	4:4:4:1:	4:4:1:1:	N[5,5,6]-3:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5,6]C[5,5,6]N[5,5,6])(C[5,6]C[5,6]C[6]H)(CCHH)2	C[5,6](C[5,6]N[5,5,6]C[6,6a]H)(C[5]N[5,5,6]CC)(C[6]O[6]HH)(H)	C(C[5]N[5,5,6]C[5,6]C)(CH3)(H)2	C[5](N[5,5,6]C[5,5,6]N[5,5,6])(C[5,6]C[5,6]C[6]H)(CCHH)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]N[5,5,6]C[6,6a]H)(C[5]N[5,5,6]CC)(C[6]O[6]HH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]N[5,5,6]C[5,6]C)(CH3)(H)2	111.5385	5.240	2	111.5385	27.461	2	111.5385	27.461	2	111.5385	27.461	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	2:4:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CCHH)(H)	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CCHH)(H){2|H<1>,3|C<4>}	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CH)(C[6]C[6]HH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	115.2705	1.446	2	115.2705	2.091	2	116.1603	4.374	4	116.1603	4.374	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	2:4:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CCHH)(H)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(CH3)(H)2	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CH3)(H)2	117.0500	2.804	2	117.0500	7.865	2	116.1603	4.374	4	116.1603	4.374	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:3:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CH3)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]O[5]CH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]O[5]H)(H)3	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,6]O[5]H)(H)3	114.6590	0.000	1	114.4185	0.116	2	114.4185	0.116	2	114.4185	0.116	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CH3)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]O[5]H)(H)3	114.1780	0.000	1	114.4185	0.116	2	114.4185	0.116	2	114.4185	0.116	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6]CH)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6]CH)(C[5]O[5]CH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(H)3	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(CHHO)(H)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]O[5]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[6,6a]N[5])(C[5]O[5]CH)(C[6]O[6]HH)(H){2|C<3>}	C(C[5]C[5,6]O[5]H)(OC)(H)2	116.0460	0.000	1	116.0460	0.000	1	116.0460	0.000	1	114.7620	3.297	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CHHO)(H)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]O[5]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6]O[5]H)(OSi)(H)2	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](N[5,6]C[6,6a]C[5])(C[5]O[5]CH)(C[6]O[6]HH)(H){1|O<1>,2|C<3>}	C(C[5]C[5,6]O[5]H)(OSi)(H)2	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	114.7620	3.297	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:4:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CHHN)(H)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]O[5]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6]O[5]H)(NCH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CHHN)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](N[5,6]C[6,6a]C[5])(C[5]O[5]CH)(C[6]O[6]HH)(H){1|O<1>,2|C<3>}	C(C[5]C[5,6]O[5]H)(NCH)(H)2	113.0752	1.271	8	113.0752	1.616	8	113.0752	1.616	8	113.0752	1.616	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	3:4:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(O[5]C[5])(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[5])(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]C[5])(C[5]O[5]CH)(H){2|O<1>,2|O<2>,3|C<4>}	C(C[5]C[5,6]O[5]H)(H)3	113.7420	0.100	2	113.7420	0.010	2	113.7420	0.010	2	114.6576	0.449	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]Br)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]Br)(C[5]O[5]CH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(H)3	114.5950	0.000	1	114.5950	0.000	1	115.0238	0.084	5	114.6576	0.449	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(C[5]O[5]CH)(H){1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6]O[5]H)(H)3	114.9260	0.000	1	114.9260	0.000	1	115.0238	0.084	5	114.6576	0.449	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(CH3)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[6]N[6,6]O)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(CH3)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]N[6,6]O)(C[5]O[5]CH)(H){2|H<1>,3|C<4>}	C(C[5]C[5,6]O[5]H)(H)3	115.1993	0.160	3	115.1993	0.025	3	115.0238	0.084	5	114.6576	0.449	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(O[5]C[5,6])(CHHO)(H)	C[5,6](C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]N[6]H)(O[5]C[5,6])(CHHO)(H){1|C<3>,1|N<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(N[6]C[6,6a]H)(C[5]O[5]CH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5,6]O[5]H)(OC)(H)2	117.3700	0.000	1	117.3700	0.000	1	117.3700	0.000	1	117.3700	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[3,6]-4:C[5,6]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[3,6]C[3,6]O[3]C)(C[5,6]C[5]C[6])(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[5,6](C[3,6]C[3,6]O[3]C)(C[5,6]C[5]C[6])(C[5]O[5]CH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:1:	4:4:2:2:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:C-4:C-2:C-2:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC3)(H)	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]O)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC3)(H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]O)(C[5]O[5]CH)(H){4|C<3>}	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	114.8900	0.000	1	114.8900	0.000	1	114.8900	0.000	1	114.8900	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:3:4:4:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:C[5]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[5]C[6])(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]B[5])(C[5]C[5]HH)(C[5]O[5]CH)	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(H)2	C[5](C[5,6]C[5,6]C[5]C[6])(O[5]C[5])(CCHH)(H){1|B<3>,1|C<4>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]B[5])(C[5]C[5]HH)(C[5]O[5]CH){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(H)2	116.2560	0.000	1	116.2560	0.000	1	116.2560	0.000	1	116.2560	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CHHI)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]O[5]CH)(C[6]C[6]H)(H)	C(C[5]C[5,6]O[5]H)(H)2(I)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CHHI)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]O[5]CH)(C[6]C[6]H)(H){1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]O[5]H)(H)2(I)	118.4600	0.000	1	118.4600	0.000	1	118.4600	0.000	1	118.4600	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){3|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CC)(H)2	117.8730	0.000	1	117.8730	0.000	1	117.8730	0.000	1	117.3490	0.549	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(O[5]C[5,6])(CHHO)(H)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CH)(N[6]C[6]S)(H)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]N[6]H)(O[5]C[5,6])(CHHO)(H){1|S<4>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CH)(N[6]C[6]S)(H){1|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(OC)(H)2	116.8250	0.000	1	116.8250	0.000	1	116.8250	0.000	1	117.3490	0.549	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]H)(CCC)(H)2	112.7470	0.505	2	114.6550	3.194	5	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){3|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCC)(H)2	116.2290	0.000	1	114.6550	3.194	5	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]H)(CCC)(H)2	115.7760	0.501	2	114.6550	3.194	5	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCH)(H)2	112.9120	0.000	1	114.3150	3.937	2	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){3|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCH)(H)2	115.7180	0.000	1	114.3150	3.937	2	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCO)(H)2	117.5910	0.000	1	117.5910	0.000	1	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]O)(H)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]O)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CCC)(H)2	115.6950	0.000	1	115.7105	0.296	4	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]O)(H)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]H)(CCC)(H)2	115.7157	0.667	3	115.7105	0.296	4	115.1948	2.492	12	115.1948	2.492	12	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CCCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){3|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCCO)(H)2	111.3460	0.000	1	111.3460	0.000	1	114.3440	17.976	2	115.2627	11.520	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(CC[5]CO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]H)(CC[5]CO)(H)2	117.3420	0.000	1	117.3420	0.000	1	114.3440	17.976	2	115.2627	11.520	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C[3]-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[3]HH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]C)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]H)(C[3]C[3]O[3]C)(H)2	117.1000	0.000	1	117.1000	0.000	1	117.1000	0.000	1	115.2627	11.520	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:2:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]O)(O[5]C[5])(CH3)(H)	C[5,6](C[5,6,6]C[6,6]2C[5])(C[5]O[5]CH)(C[6]O[6]O)(OH)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]O)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,1|O<2>,2|O<1>}	C[5,6](C[5,6,6]C[6,6]2C[5])(C[5]O[5]CH)(C[6]O[6]O)(OH){1|O<1>,2|C<3>,3|C<4>}	C(C[5]C[5,6]O[5]H)(H)3	117.0920	0.000	1	117.0920	0.000	1	117.0920	0.000	1	117.0920	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:3:3:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[6]-3:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CH3)(H)	C[5,6](C[5]C[5]CH)(C[5]O[5]CH)(C[6]C[6]H)2	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CH3)(H){4|C<3>,4|H<1>}	C[5,6](C[5]C[5]CH)(C[5]O[5]CH)(C[6]C[6]H)2{1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5,6]O[5]H)(H)3	116.1620	0.000	1	116.1620	0.000	1	116.1620	0.000	1	116.1620	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6,6]C[6]H)(O[5]C[5,5,6])(CH3)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6a]C[6,6])(C[5]O[5]CH)(C[6]C[6]CO)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,5,6,6]C[6]H)(O[5]C[5,5,6])(CH3)(H){1|C<4>,2|O<2>,4|C<3>}	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6a]C[6,6])(C[5]O[5]CH)(C[6]C[6]CO)(H){1|O<1>,1|O<2>,5|C<3>}	C(C[5]C[5,6]O[5]H)(H)3	114.8845	0.602	2	114.8845	0.362	2	114.8845	0.362	2	115.3657	0.876	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,5])(CH3)(H)	C[5,6](C[5,6]C[3,6]C[5,5]C)(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,5])(CH3)(H){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[3,6]C[5,5]C)(C[5]O[5]CH)(C[6]C[6]HH)(H){2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5,6]O[5]H)(H)3	116.3280	0.000	1	116.3280	0.000	1	116.3280	0.000	1	115.3657	0.876	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]H)(CC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CC)(H)2	116.5270	0.000	1	116.5270	0.000	1	116.5270	0.000	1	116.6446	0.777	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CHHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CHHO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	C(C[5]C[5,6]O[5]H)(OC)(H)2	116.8990	0.000	1	116.8990	0.000	1	116.9840	0.014	2	116.6446	0.777	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CHHO)(H)	C[5,6](C[5,6]C[5]C[6]N)(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CHHO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]O[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]O[5]H)(OH)(H)2	117.0690	0.000	1	117.0690	0.000	1	116.9840	0.014	2	116.6446	0.777	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]S[6]H)(O[5]C[5])(CHHO)(H)	C[5,6](C[5,6]C[5]N[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H)	C(C[5]C[5,6]O[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]S[6]H)(O[5]C[5])(CHHO)(H){1|C<4>,2|H<1>,2|N<3>,2|O<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,4|H<1>}	C(C[5]C[5,6]O[5]H)(OH)(H)2	117.5240	0.000	1	117.5240	0.000	1	116.3640	2.691	2	116.6446	0.777	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]S[6]H)(O[5]C[5])(CHHO)(H)	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H)	C(C[5]C[5,6]O[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]S[6]H)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>,2|O<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[5]C[5,6]O[5]H)(OH)(H)2	115.2040	0.000	1	115.2040	0.000	1	116.3640	2.691	2	116.6446	0.777	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCH)(H)2	118.0530	0.000	1	118.0530	0.000	1	115.7980	6.722	3	115.7980	6.722	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CO)(H)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CO)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]H)(CCO)(H)2	116.3760	0.000	1	116.3760	0.000	1	115.7980	6.722	3	115.7980	6.722	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	C(C[5]C[5,6]O[5]H)(CCH)(H)2	112.9650	0.000	1	112.9650	0.000	1	115.7980	6.722	3	115.7980	6.722	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CC[5]HH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6a]C[5]C[6])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CC[5]HH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6a]C[5]C[6])(C[5]C[5,6]N[5]H)(H)2	114.5127	0.378	3	114.5127	0.143	3	114.5127	0.143	3	116.7517	7.538	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[3,6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[3,6]C[3,6]O[3]C)(C[5]O[5]CH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[3,6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|O<2>,3|C<4>}	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[3,6]C[3,6]O[3]C)(C[5]O[5]CH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	118.5260	0.000	1	118.5260	0.000	1	118.5260	0.000	1	116.7517	7.538	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]O[5]CH)(C[6]C[6]CO)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|O<2>,3|C<4>}	C[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5]O[5]CH)(C[6]C[6]CO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	121.0940	0.000	1	121.0940	0.000	1	121.0940	0.000	1	116.7517	7.538	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	116.7517	7.538	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(OSi)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHO)(H){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(OSi)(H)	112.1110	0.000	1	112.1110	0.000	1	112.1110	0.000	1	112.1110	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	115.7167	1.153	4	116.5393	2.574	6	116.5393	2.574	6	116.5393	2.574	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CH)(C[6]C[6]CH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	118.1845	0.875	2	116.5393	2.574	6	116.5393	2.574	6	116.5393	2.574	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:2:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[6]-4:C[5]-4:C[6]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]2O[5])(O[5]C[5])(CH3)(H)	C[5,6](C[6]C[5]O[6]H)(C[5]O[5]CH)(C[6]O[6]HH)(O[5]C[5])	C(C[5]C[5,6]O[5]H)(H)3	C[5](C[5,6]C[6]2O[5])(O[5]C[5])(CH3)(H){2|O<2>,3|C<4>,3|H<1>}	C[5,6](C[6]C[5]O[6]H)(C[5]O[5]CH)(C[6]O[6]HH)(O[5]C[5]){1|Si<4>,1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5,6]O[5]H)(H)3	119.0430	0.000	1	119.0430	0.000	1	119.0430	0.000	1	119.0430	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:3:	4:4:2:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[6]-4:C[6]-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHO)(H)	C[5,6](C[5]C[5]HH)(C[5]O[5]CH)(C[6]C[6]HH)(C[6]N[6]O)	C(C[5]C[5,6]O[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHO)(H){1|C<4>,1|N<3>,2|O<1>,4|H<1>}	C[5,6](C[5]C[5]HH)(C[5]O[5]CH)(C[6]C[6]HH)(C[6]N[6]O){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CH3)(OH)(H)	118.7410	0.000	1	118.7410	0.000	1	118.7410	0.000	1	118.7410	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:4:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6,6])(CHHO)(H)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)(CHHO)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6,6])(CHHO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CH)(C[6]C[6]HH)(CHHO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(OC)(H)2	114.8360	0.000	1	114.8360	0.000	1	114.8360	0.000	1	114.8360	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(CCHH)(H)	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5]O[5]CH)(C[6]C[6]CH)(CH3)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[5,6]H)(C[5]O[5]CH)(C[6]C[6]CH)(CH3){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]H)(CCO)(H)2	115.4280	0.000	1	115.4280	0.000	1	115.4280	0.000	1	115.4280	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[6]-4:C[6]-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHH)(H)	C[5,6](C[5]C[5]HH)(C[5]O[5]CH)(C[6]C[6]CH)(C[6]C[6]HH)	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHH)(H){1|O<1>,3|C<4>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[5]O[5]CH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	120.7410	0.000	1	120.7410	0.000	1	120.7410	0.000	1	120.7410	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:2:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5,6,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5])(CH3)(OC)	C[5,6](C[5,6,6]C[5,6,6]C[5]C[6])(C[5]O[5]CO)(C[6]C[6]C)(H)	C(C[5]C[5,6]O[5]O)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5])(CH3)(OC){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,6,6]C[5]C[6])(C[5]O[5]CO)(C[6]C[6]C)(H){1|O<1>,3|C<4>,5|H<1>}	C(C[5]C[5,6]O[5]O)(H)3	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CH3)(OH)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]O[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CH3)(OH){3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]O[5]CO)(C[6]C[6]HH)(H){3|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]O)(H)3	115.9205	0.582	2	115.9205	0.339	2	115.9205	0.339	2	115.9205	0.339	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:2:	4:4:4:1:	4:4:4:2:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5]C[6]O)(C[5]O[5]CO)(H)	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH){1|H<1>,1|O<2>,5|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5]C[6]O)(C[5]O[5]CO)(H){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	115.0630	0.000	1	115.0630	0.000	1	115.0630	0.000	1	115.0630	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	3:2:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[6]-3:O[5,6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO)	C[5,6](C[6]C[6,6a]O)(O[5,6]C[5,6])(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO){1|O<1>,1|O<2>,2|C<3>}	C[5,6](C[6]C[6,6a]O)(O[5,6]C[5,6])(C[5]O[5]CC)(H){1|O<2>,2|C<3>}	C(C[5]C[5,6]O[5]C)(H)3	115.8200	0.000	1	115.8200	0.000	1	115.8200	0.000	1	115.8200	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	3:4:3:2:	4:1:1:1:	C[5,6]-4:N[5]-2:C-4:C-3:	C[6,6a]-3:C[5]-4:C[6]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]CC)(C[6]N[6]O)(O[5]C[5])	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]CC)(C[6]N[6]O)(O[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,6]N[5]C)(H)3	114.5298	0.973	5	114.5298	0.948	5	114.5298	0.948	5	114.5298	0.948	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	3:4:3:2:	4:4:1:1:	C[5,6]-4:N[5]-2:C-4:C-3:	C[6,6a]-3:C[5]-4:C[6]-3:O[5]-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]CC)(C[6]N[6]O)(O[5]C[5])	C(C[5]C[5,6]N[5]C)(CCCH)(H)2	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]CC)(C[6]N[6]O)(O[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,6]N[5]C)(CCCH)(H)2	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	3:4:4:1:	4:4:2:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5a,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5a,6]C[5,6]H)(O[5]C[5,6])(CCHO)(CCH)	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]N[5a]H)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	C[5](C[5,6]C[5a,6]C[5,6]H)(O[5]C[5,6])(CCHO)(CCH){1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6]N[5a]H)(C[5]O[5]CC)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	114.8490	0.000	1	114.8490	0.000	1	114.8490	0.000	1	114.8490	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO)	C[5,6](C[5,6]C[5,6,6]HO)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6,6]HO)(C[5]O[5]CC)(C[6]C[6]CH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	117.5260	0.000	1	117.5260	0.000	1	117.5260	0.000	1	118.0050	0.459	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO)	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6a]2C[6])(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,6](C[5,6]C[5]N[6]H)(C[6]C[6a]2C[6])(C[5]O[5]CC)(H){3|O<1>,5|C<3>}	C(C[5]C[5,6]O[5]C)(H)3	118.4840	0.000	1	118.4840	0.000	1	118.4840	0.000	1	118.0050	0.459	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:3:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-3:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CCH)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CCH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)(H)2	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	2:4:3:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CC)(C[6]C[6]O)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{1|C<4>,1|O<1>,2|C<3>}	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CC)(C[6]C[6]O)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	112.7438	3.124	6	112.7438	9.756	6	112.7438	9.756	6	112.7438	9.756	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	2:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{2|H<1>,3|C<4>}	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CC)(C[6]C[6]HH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	113.1675	3.398	4	113.1675	11.544	4	113.2230	8.789	6	113.2230	8.789	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	2:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CC)(C[6]O[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5,6](O[5,6]C[5,6,6])(C[5]O[5]CC)(C[6]O[6]HH)(H){1|C<4>,1|N<3>}	C(C[5]C[5,6]O[5]C)(H)3	113.3340	3.046	2	113.3340	9.279	2	113.2230	8.789	6	113.2230	8.789	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	3:2:4:1:	4:1:1:1:	C[5,6]-4:S[5]-2:C-4:C-4:	N[5,6]-3:O[6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]O[6]H)(S[5]C[5])(CH3)2	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]S[5]CC)(H)	C(C[5]C[5,6]S[5]C)(H)3	C[5](C[5,6]N[5,6]O[6]H)(S[5]C[5])(CH3)2{2|C<3>,2|C<4>}	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]S[5]CC)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6]S[5]C)(H)3	112.0260	0.000	1	112.0260	0.000	1	112.0260	0.000	1	112.0260	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	3:3:4:1:	4:1:1:1:	C[5,6]-4:S[5]-2:C-4:C-4:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]N[6]H)(S[5]C[5])(CH3)2	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]C)(C[5]S[5]CC)(H)	C(C[5]C[5,6]S[5]C)(H)3	C[5](C[5,6]N[5,6]N[6]H)(S[5]C[5])(CH3)2{2|C<3>,3|C<4>}	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]C)(C[5]S[5]CC)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6]S[5]C)(H)3	111.5785	0.032	2	111.5785	0.001	2	111.5785	0.001	2	111.5785	0.001	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]H)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2{1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]H)(C[5]O[5]CC)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	113.5085	0.402	2	113.5085	0.162	2	113.5085	0.162	2	113.5085	0.162	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5,6])(CH3)2	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]O[5]CC)(C[6]C[6]H)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5,6])(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]O[5]CC)(C[6]C[6]H)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	113.5265	4.115	2	113.5265	16.930	2	113.5265	16.930	2	113.5265	16.930	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[3,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[5,6,6]HO)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5,6,6])(CH3)2{2|H<1>,2|O<2>,3|C<4>}	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[5,6,6]HO)(C[5]O[5]CC)(H){1|H<1>,2|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	115.1710	2.732	2	115.1710	7.465	2	115.0987	3.748	3	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[3,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5,6](C[3,6]C[3,6]C[3]H)(C[5,6]C[5]C[6]C)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CC[5]HO)(CH3){3|H<1>,4|C<4>}	C[5,6](C[3,6]C[3,6]C[3]H)(C[5,6]C[5]C[6]C)(C[5]O[5]CC)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	114.9540	0.000	1	114.9540	0.000	1	115.0987	3.748	3	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,5])(CH3)2	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[6]C[5,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,5])(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(C[6]C[5,6]HH)(C[5]O[5]CC)(H){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	113.7531	1.322	14	113.7531	1.748	14	113.7531	1.748	14	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5,6])(CH3)2	C[5,6](C[5,6,6]C[5,6]2C[6])(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5,6])(CH3)2{3|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[5,6]2C[6])(C[5]O[5]CC)(C[6]C[6]HH)(H){3|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	112.7943	1.567	4	112.7943	2.456	4	113.1653	2.902	6	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5,6])(CH3)2	C[5,6](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]C[5,6])(CH3)2{1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]O[5]CC)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	113.9075	2.343	2	113.9075	5.488	2	113.1653	2.902	6	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CBrHH)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(Br)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CBrHH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|C<3>,2|H<1>}	C(C[5]C[5,6]O[5]C)(Br)(H)2	116.7260	0.000	1	116.7260	0.000	1	116.7260	0.000	1	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,5])(CH3)2	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,5])(CH3)2{3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6]O[5]C)(H)3	113.0570	0.349	2	113.0570	0.122	2	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	114.3740	2.366	2	114.5129	3.687	8	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	114.5592	2.008	6	114.5129	3.687	8	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](C[5,6]C[5,6,6]HO)(C[5]O[5]CC)(C[6]C[6]HO)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{2|H<1>,2|O<2>,3|C<4>}	C[5,6](C[5,6]C[5,6,6]HO)(C[5]O[5]CC)(C[6]C[6]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	114.7834	2.248	20	114.7834	5.055	20	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CBrHH)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CBrHH)(CH3){2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|C<3>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	112.0170	0.000	1	112.0170	0.000	1	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CH3)2	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CH3)2{2|H<1>,2|O<2>,3|C<4>}	C[5,6](C[5,6]C[5,6]CO)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	114.7845	0.223	2	114.7845	0.050	2	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3){1|C<2>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<3>,1|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	115.8850	0.000	1	115.8260	0.007	2	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3){1|C<2>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6]O[5]C)(H)3	115.7670	0.000	1	115.8260	0.007	2	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	117.2145	0.568	2	117.2253	0.116	4	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	117.2360	0.154	2	117.2253	0.116	4	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CC)(C[6]C[6]HO)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]CC)(C[6]C[6]HO)(H){1|O<1>,2|O<2>,3|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	113.6750	0.020	2	113.6750	0.000	2	114.8140	4.126	41	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6,6]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	114.6033	1.652	6	114.6033	2.729	6	115.1049	2.177	12	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CHHO)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6,6]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	116.5443	0.224	3	116.5443	0.050	3	115.1049	2.177	12	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6]HO)(C[6]C[5,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3){1|C<2>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[6]C[5,6]HH)(C[5]O[5]CC)(H){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6]O[5]C)(H)3	115.7620	0.000	1	115.7620	0.000	1	115.1049	2.177	12	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]C[6]H)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2{2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]C[6]H)(C[5]O[5]CC)(H){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,6]O[5]C)(H)3	114.1220	0.334	2	114.1220	0.111	2	115.1049	2.177	12	114.5739	3.503	77	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3){1|C<2>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6]O[5]C)(OC)(H)2	115.3740	0.000	1	115.3740	0.000	1	112.7775	13.484	2	112.5635	3.179	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]O[5]C)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3){1|C<2>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]O[5]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<3>,1|H<1>}	C(C[5]C[5,6]O[5]C)(OH)(H)2	110.1810	0.000	1	110.1810	0.000	1	112.7775	13.484	2	112.5635	3.179	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CHHO)(CH3){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[6]C[6,6]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]O[5]C)(OC)(H)2	112.5310	1.051	3	112.5310	1.104	3	112.4565	0.758	4	112.5635	3.179	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3)	C[5,6](C[5,6]C[5,6]HO)(C[6]C[5,6]HH)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CHHO)(CH3){1|C<2>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[6]C[5,6]HH)(C[5]O[5]CC)(H){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6]O[5]C)(OC)(H)2	112.2330	0.000	1	112.2330	0.000	1	112.4565	0.758	4	112.5635	3.179	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:4:2:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[3,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5,6](C[3,6]C[3,6]C[3]H)(C[5,6]C[5]C[6]C)(C[5]O[5]CC)(H)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CC[5]HO)(CH3){3|H<1>,4|C<4>}	C[5,6](C[3,6]C[3,6]C[3]H)(C[5,6]C[5]C[6]C)(C[5]O[5]CC)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	113.4130	2.293	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:4:2:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	112.4910	2.476	2	113.3023	2.976	4	113.3023	2.976	4	113.4130	2.293	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:1:	4:4:2:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	114.1135	0.404	2	113.3023	2.976	4	113.3023	2.976	4	113.4130	2.293	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CCO)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CCO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	111.7910	0.000	1	111.7910	0.000	1	114.0377	4.802	10	114.0377	4.802	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	115.5350	0.000	1	115.5350	0.000	1	114.0377	4.802	10	114.0377	4.802	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CH3)2	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CH3)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	114.0212	2.384	6	114.0212	5.684	6	114.0377	4.802	10	114.0377	4.802	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:1:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CH3)2	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(H)3	114.4620	2.673	2	114.4620	7.144	2	114.0377	4.802	10	114.0377	4.802	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:2:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CHHO)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CHHO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(OC)(H)2	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CCO)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CCO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)(H)2	114.5970	0.000	1	114.5970	0.000	1	114.4397	7.631	21	114.4397	7.631	21	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)(H)2	111.6330	0.000	1	111.6330	0.000	1	114.4397	7.631	21	114.4397	7.631	21	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CHHO)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CHHO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)(H)2	115.1640	0.000	1	115.1640	0.000	1	114.4397	7.631	21	114.4397	7.631	21	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	C(C[5]C[5,6]O[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CCHH)(H)2	114.6373	2.826	6	114.6373	7.984	6	114.4397	7.631	21	114.4397	7.631	21	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)(H)2	114.5025	3.356	10	114.5025	11.260	10	114.4397	7.631	21	114.4397	7.631	21	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:1:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)(H)2	114.4950	1.629	2	114.4950	2.654	2	114.4397	7.631	21	114.4397	7.631	21	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:2:4:4:	4:4:4:3:	4:4:4:1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCCH)2	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]O[5]C)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCCH)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]C)(CH3)2(H)	112.6330	3.844	4	112.6330	14.779	4	112.6330	14.779	4	112.6330	14.779	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:Se-2:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SeC[6a])(CH3)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]SeC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]Se)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SeC[6a])(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]SeC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]Se)(H)3	115.9130	0.000	1	115.9130	0.000	1	115.9130	0.000	1	115.9130	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:3:4:	3:4:3:3:	4:1:1:1:	C[5,6]-4:C[6a]-3:N[5]-3:C-4:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(C[6]C[6]H)(N[5]C[5]C)	C(C[5]C[5,6]C[6a]N[5])(H)3	C[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(CH3){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5,6]C[6a]N[5])(H)3	112.4035	0.077	2	112.4035	0.006	2	112.4035	0.006	2	112.4035	0.006	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:3:4:	3:4:4:2:	4:1:1:1:	C[5,6]-4:C[6a]-3:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]O)(C[6a]C[6a]2)(C[5]C[5]C)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]C)(OH)	C(C[5]C[5,6]C[6a]C[5])(H)3	C[5](C[5,6]C[6,6a]C[5,6]O)(C[6a]C[6a]2)(C[5]C[5]C)(CH3){1|C<4>,4|C<3>,5|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]C)(OH){1|C<4>,5|C<3>,5|H<1>}	C(C[5]C[5,6]C[6a]C[5])(H)3	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:3:4:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[6a]-3:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]O[5]O)(CCHH)	C[5,6](C[5,6]C[6]O[5]N)(C[5]C[6a]C[5]C)(C[6]C[6]H)(CH3)	C(C[5]C[5,6]C[6a]C[5])(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]O[5]O)(CCHH){1|N<2>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[6]O[5]N)(C[5]C[6a]C[5]C)(C[6]C[6]H)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6]C[6a]C[5])(CH3)(H)2	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:2:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-3:O[6]-2:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(CHHN)(H)	C[5,6](C[5,6]C[6]N[5])(O[6]C[6,6a])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(CHHN)(H){2|C<3>}	C[5,6](C[5,6]C[6]N[5])(O[6]C[6,6a])(C[5]C[5]CH)(H){4|C<3>}	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	114.3190	0.358	2	114.3190	0.128	2	114.3190	0.128	2	114.3190	0.128	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]O)(CC[6a]HH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	120.7190	0.000	2	120.7190	0.000	2	120.7190	0.000	2	120.7190	0.000	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:3:4:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CCH)(H)2	112.2610	0.000	1	112.2610	0.000	1	113.0070	1.113	2	113.0070	1.113	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:3:4:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,3|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(COO)(H)2	113.7530	0.000	1	113.7530	0.000	1	113.0070	1.113	2	113.0070	1.113	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CHHO)	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CHHO){1|C<4>,3|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:3:3:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C-4:H-1:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]O)(N[5]C[5,6a]H)	C(C[5]C[5,6a]C[5,6]H)(H)3	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)(H){1|O<1>,2|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]O)(N[5]C[5,6a]H){1|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6]H)(H)3	115.7755	1.428	4	115.7755	2.038	4	115.7755	2.038	4	115.7755	2.038	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:3:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]C)(CCHH)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]C)(CCHH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	119.7840	0.000	1	119.7840	0.000	1	119.7840	0.000	1	119.7840	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5a,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.4970	0.000	1	117.9970	12.500	2	117.9970	12.500	2	117.5455	4.697	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5a,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5a,6]C[5,6]H)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	120.4970	0.000	1	117.9970	12.500	2	117.9970	12.500	2	117.5455	4.697	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.0940	0.881	2	117.0940	0.776	2	117.0940	0.776	2	117.5455	4.697	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CCO)(H)2	117.6120	0.000	1	117.6120	0.000	1	117.6120	0.000	1	117.6120	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]N[5]CH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<4>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(CH3)(H)2	117.0747	1.301	3	115.6433	6.385	6	115.6433	6.385	6	115.6433	6.385	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]N[5]CH)(H){1|O<1>,1|O<2>,1|S<4>,2|C<4>,2|H<1>,2|N<3>}	C(C[5]C[5,6]N[5]H)(CH3)(H)2	114.2120	2.850	3	115.6433	6.385	6	115.6433	6.385	6	115.6433	6.385	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:3:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C-4:H-1:	C[6,6a]-3:C[5]-4:C[6]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)(N[5]C[5,6a]H)	C(C[5]C[5,6a]C[5,6]H)(H)3	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)(N[5]C[5,6a]H){1|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6]H)(H)3	118.8055	0.233	2	118.8055	0.054	2	118.8055	0.054	2	118.8055	0.054	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:3:	4:3:3:1:	C[5,6]-4:C[5,6a]-3:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]2H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]CH)(CHO)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)2(H)	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]2H)(H){1|O<2>,2|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]CH)(CHO){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)2(H)	112.4360	0.000	1	112.4360	0.000	1	112.4360	0.000	1	112.4360	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C-4:H-1:	C[6,6a]-3:N[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[5,6a]AlH)(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)	C(C[5]C[5,6a]C[5,6]H)(H)3	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)(H){1|Al<5>,1|C<4>,1|O<3>,2|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[5,6a]AlH)(C[5]C[5,6a]CH)(C[6]C[6,6a]CO){1|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5,6]H)(H)3	120.3300	0.000	1	120.3300	0.000	1	120.3300	0.000	1	120.3300	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	119.4760	0.000	1	119.4760	0.000	1	119.4760	0.000	1	119.4760	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	3:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	120.4450	0.000	1	120.4450	0.000	1	120.4450	0.000	1	120.4450	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:2:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:O[6]-2:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]S)(CCHH)(H)	C[5,6](C[5,6]C[5,6]HH)(O[6]C[6,6a])(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]S)(CCHH)(H){2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]HH)(O[6]C[6,6a])(C[5]N[5]CH)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5,6]N[5]H)(COO)(H)2	113.0840	0.000	1	113.0840	0.000	1	113.0840	0.000	1	113.0840	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:3:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]N[5]CH)(H){1|S<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	114.1590	0.857	5	114.1590	0.734	5	114.1590	0.734	5	114.1590	0.734	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]N[5]CH)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(CH3)(H)2	115.1735	0.606	2	115.4614	0.202	5	115.4614	0.202	5	115.4614	0.202	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]N[5]CH)(H){1|S<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6]N[5]H)(CH3)(H)2	115.6533	0.287	3	115.4614	0.202	5	115.4614	0.202	5	115.4614	0.202	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]CH)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]O)(CH3)(H){1|C<3>,3|C<4>}	C[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]CH)(O[6]C[6])(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	117.7640	0.000	1	117.7640	0.000	1	117.0395	0.592	8	117.0395	0.592	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(O[6]C[5,6])(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(H){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(O[6]C[5,6])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	116.5900	0.626	4	116.5900	0.392	4	117.0395	0.592	8	117.0395	0.592	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6,6])(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(H){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6,6])(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.3973	0.791	3	117.3973	0.626	3	117.0395	0.592	8	117.0395	0.592	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CHHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(O[6]C[6])(OC)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CHHO)(H){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(O[6]C[6])(OC){1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	112.7840	0.000	1	112.7840	0.000	1	112.7840	0.000	1	112.7840	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:2:2:	4:4:4:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:O[6]-2:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,5,6]O[6]O)(N[5]C[5]C)(CCCH)(H)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5]N[5]CH)(O[6]O[6])(OH)	C(C[5]C[5,6]N[5]H)(CH3)2(H)	C[5](C[5,6]C[5,5,6]O[6]O)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5]N[5]CH)(O[6]O[6])(OH){1|H<1>,2|O<1>,4|C<4>}	C(C[5]C[5,6]N[5]H)(CH3)2(H)	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]C)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]O[6]C)(C[5]O[5]O)(CH3)(H){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(O[6]C[6])(CC[6]HO){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]O)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.5550	0.000	1	113.5550	0.000	1	113.5550	0.000	1	115.2255	5.581	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(N[6]C[6]C)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(N[6]C[6]C)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.8960	0.000	1	116.8960	0.000	1	116.8960	0.000	1	115.2255	5.581	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CCHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]H)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(COO)(H)2	115.1110	0.000	1	115.1110	0.000	1	115.1110	0.000	1	116.2802	2.300	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]H)(H)	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	114.9050	0.000	1	114.9050	0.000	1	114.9050	0.000	1	116.2802	2.300	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]C)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	118.0020	0.000	1	118.0020	0.000	1	117.5525	0.404	2	116.2802	2.300	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]C)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	117.1030	0.000	1	117.1030	0.000	1	117.5525	0.404	2	116.2802	2.300	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]O[5]O)(CCHH)(H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(N[6]C[6]H)(H)	C(C[5]C[5,6]C[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(N[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]H)(CH3)(H)2	118.1830	0.000	1	118.1830	0.000	1	118.1830	0.000	1	114.7773	8.700	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]C)(CCHH)(H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]N[5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]N[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]C)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]N[5]CH)(C[6]O[6]O)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(CC[6]HH)(H)2	113.0745	0.043	2	113.0745	0.002	2	113.0745	0.002	2	114.7773	8.700	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]O)(CCHH)(H)	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]CH)(C[6]N[6]C)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6]2)(C[5]C[5]CH)(C[6]N[6]C)(CH3){1|O<1>,1|S<4>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	122.6930	0.000	1	122.6930	0.000	1	122.6930	0.000	1	117.4937	6.797	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	117.2425	2.774	2	117.2425	7.695	2	116.6272	1.848	6	117.4937	6.797	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	116.0350	0.290	2	116.3195	0.137	4	116.6272	1.848	6	117.4937	6.797	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]C)(CH3){2|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	116.6040	0.059	2	116.3195	0.137	4	116.6272	1.848	6	117.4937	6.797	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	114.0340	0.362	3	114.0340	0.131	3	114.0340	0.131	3	113.7084	0.292	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	113.7130	0.309	3	113.4643	0.311	4	113.4643	0.311	4	113.7084	0.292	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	112.7180	0.000	1	113.4643	0.311	4	113.4643	0.311	4	113.7084	0.292	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]O[5]O)(CH3)(H){2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.1910	0.000	1	115.1910	0.000	1	115.1910	0.000	1	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CH3)(H){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)(H){1|H<1>,1|O<1>,2|C<3>,2|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	115.8295	2.103	4	115.8295	4.423	4	116.5086	5.623	5	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]O[5]O)(CH3)(H){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(C[5]C[5]CH)(H){1|N<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	119.2250	0.000	1	119.2250	0.000	1	116.5086	5.623	5	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]O)(CH3)(H)	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6]O)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.6460	0.000	1	115.6460	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CH3)(H)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.0510	0.000	1	117.0510	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CH3)(H)	C[5,6](C[5,6]C[5,6,6]HO)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	119.3785	0.353	2	119.3785	0.125	2	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CH3)(H)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	113.3490	0.000	1	113.3490	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CH3)(H){2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.5730	0.000	1	116.5730	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.2129	1.477	12	116.3090	1.784	15	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.4915	0.428	2	116.3090	1.784	15	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.0970	0.000	1	116.3090	1.784	15	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.6030	0.000	1	117.6030	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	118.1100	0.000	1	118.1100	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.8420	0.000	1	116.8420	0.000	1	116.6069	2.471	24	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]CH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.5310	0.000	1	114.5310	0.000	1	114.5310	0.000	1	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C(C[5]C[5,6]N[5]H)(H)3	113.6500	0.000	1	114.9105	3.178	2	114.9105	3.178	2	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|S<4>,6|H<1>}	C(C[5]C[5,6]N[5]H)(H)3	116.1710	0.000	1	114.9105	3.178	2	114.9105	3.178	2	116.3834	2.905	33	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,3x6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,3x6]C[6]H)(C[5]C[5,5x6]O)(CHHO)(H)	C[5,6](C[5,3x6]C[5,5x6]O[6,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,3x6]C[6]H)(C[5]C[5,5x6]O)(CHHO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,3x6]C[5,5x6]O[6,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	113.8490	0.000	1	113.8490	0.000	1	113.8490	0.000	1	115.5030	3.264	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6,6]O)(CHHO)(H)	C[5,6](C[5,6]C[5,5,6,6]HO)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,5,6,6]O)(CHHO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,5,6,6]HO)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	115.2290	0.000	1	115.2290	0.000	1	116.3300	2.424	2	115.5030	3.264	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHHO)(H)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]O)(CHHO)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	117.4310	0.000	1	117.4310	0.000	1	116.3300	2.424	2	115.5030	3.264	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(COO)(H)2	118.9650	0.000	1	118.9650	0.000	1	118.9650	0.000	1	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H)	C[5,6](C[5,6]O[5]O[6]H)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|O<2>,3|H<1>}	C[5,6](C[5,6]O[5]O[6]H)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H){1|O<1>,2|C<3>}	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	119.0130	0.000	1	119.0130	0.000	1	119.0130	0.000	1	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]N[5]CH)(C[6]C[6]CH)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	115.1130	0.000	1	115.1130	0.000	1	115.1130	0.000	1	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	116.1610	0.000	1	116.1610	0.000	1	114.6050	4.842	2	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	113.0490	0.000	1	113.0490	0.000	1	114.6050	4.842	2	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[5a,6]CH)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[5a,6]CH)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	110.9615	0.064	2	110.9615	0.004	2	112.5343	7.423	3	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]CH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	115.6800	0.000	1	115.6800	0.000	1	112.5343	7.423	3	114.9880	10.011	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(H){1|Cl<1>,1|S<4>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,1|S<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(H)2	117.1760	0.000	1	117.1760	0.000	1	117.1760	0.000	1	113.6259	2.113	15	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C[5])(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6,6]C[6,6]C[5])(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	114.2350	0.266	4	114.2350	0.071	4	114.4036	0.195	5	113.6259	2.113	15	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C[5,6](C[5,6,6]C[5,6]C[6,6]C[5])(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]C[5])(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	115.0780	0.000	1	115.0780	0.000	1	114.4036	0.195	5	113.6259	2.113	15	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	112.8587	1.295	3	112.8587	1.677	3	112.5536	0.838	7	113.6259	2.113	15	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]N[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]N[5]CH)(C[6]C[6]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	112.3247	0.628	4	112.3247	0.394	4	112.5536	0.838	7	113.6259	2.113	15	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]CH)(C[5]N[5]CH)(H)	C(C[5]C[5,6]N[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]CH)(C[5]N[5]CH)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5,6]N[5]H)(CCHH)(H)2	113.6600	0.313	2	113.6600	0.098	2	113.6600	0.098	2	113.6259	2.113	15	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	116.7650	0.000	1	116.7650	0.000	1	116.7650	0.000	1	116.7650	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:3:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCCH)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	119.5110	0.000	1	119.5110	0.000	1	119.5110	0.000	1	117.8480	5.531	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:3:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|S<4>,6|H<1>}	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	116.1850	0.000	1	116.1850	0.000	1	116.1850	0.000	1	117.8480	5.531	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	116.1630	0.119	2	116.1630	0.014	2	116.1630	0.014	2	115.5190	3.036	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	112.9470	0.000	1	112.9470	0.000	1	112.9470	0.000	1	115.5190	3.036	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|S<4>,4|H<1>}	C(C[5]C[5,6]N[5]H)(CH3)2(H)	116.8030	0.000	1	116.8030	0.000	1	116.8030	0.000	1	115.5190	3.036	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O)(CH3)(H)	C[5,6](C[5,6]C[5,5,6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(C[5]C[5]H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O)(CH3)(H){1|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(C[5]C[5]H){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	121.3230	0.000	1	121.3230	0.000	1	121.3230	0.000	1	121.3230	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CH3)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	119.9960	0.091	2	119.9960	0.008	2	119.9960	0.008	2	119.9960	0.008	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCH)(H)2	122.3210	0.000	1	122.3210	0.000	1	121.9970	0.210	2	121.9970	0.210	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]CC)(CH3)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]CC)(CH3){2|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]H)(CCH)(H)2	121.6730	0.000	1	121.6730	0.000	1	121.9970	0.210	2	121.9970	0.210	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	122.4020	0.000	1	122.4020	0.000	1	122.2010	0.081	2	122.3576	3.523	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|S<1>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	122.0000	0.000	1	122.0000	0.000	1	122.2010	0.081	2	122.3576	3.523	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5]C[6]H)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5]C[6]H)(C[5]C[5]CH)(CH3){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	123.6320	0.000	1	123.6320	0.000	1	123.6320	0.000	1	122.3576	3.523	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	121.8770	3.446	2	121.8770	11.878	2	121.8770	11.878	2	122.3576	3.523	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	120.6853	0.615	3	120.6853	0.378	3	119.4800	2.916	5	119.4800	2.916	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	117.6720	0.099	2	117.6720	0.010	2	119.4800	2.916	5	119.4800	2.916	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	120.8610	0.000	1	120.8610	0.000	1	120.7840	0.012	2	120.7840	0.012	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	120.7070	0.000	1	120.7070	0.000	1	120.7840	0.012	2	120.7840	0.012	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CClHH)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]H)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(Cl)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CClHH)(OH){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]H)(C[5]C[5]CO)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(Cl)(H)2	118.0890	0.000	1	118.0890	0.000	1	118.0890	0.000	1	118.0890	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:N-2:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NN)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CN)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NN){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CN)(O[6]C[6])(H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]N)(H)3	117.2425	0.315	2	117.2425	0.099	2	117.2425	0.099	2	117.1597	0.070	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(OH){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	116.9940	0.000	1	116.9940	0.000	1	116.9940	0.000	1	117.1597	0.070	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CH3)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(C[6]C[6]O)(H){2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	113.7160	0.000	1	113.7160	0.000	1	113.7160	0.000	1	113.7160	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5]-4:C[6]-4:C[5]-3:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)(OH)	C[5,6](C[5]C[5]CO)(C[6]C[6]HH)(C[5]C[5]H)(C[6]C[6]H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5]C[5]CO)(C[6]C[6]HH)(C[5]C[5]H)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH)	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C)(CH3)(OH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]O)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.3505	0.170	2	112.3505	0.029	2	112.3505	0.029	2	112.3505	0.029	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:3:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]O)(CCH)(H)2	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(OC)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CO)(C[6]C[6]CH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(OC){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CO)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.3740	0.000	1	114.3740	0.000	1	114.3740	0.000	1	116.5170	9.185	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(OH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]CO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	118.6600	0.000	1	118.6600	0.000	1	118.6600	0.000	1	116.5170	9.185	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(OH){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]HH)(C[5]C[5]CO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]O)(CCO)(H)2	116.8560	0.000	1	116.8560	0.000	1	116.8560	0.000	1	115.1055	6.129	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]H)(CC[6a]HH)(OH)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]H)(CC[6a]HH)(OH){3|C<4>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]CO)(H){1|C<3>,2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	113.3550	0.000	1	113.3550	0.000	1	113.3550	0.000	1	115.1055	6.129	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:2:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(H)2	118.9390	0.000	1	118.9390	0.000	1	118.9390	0.000	1	118.9390	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	3:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-3:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]N[5]CC)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]N[5]CC)(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	113.8500	0.000	1	113.8500	0.000	1	113.8500	0.000	1	113.8500	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6,6]-4:C[6,6]-3:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6]C[6,6]C[6])(C[5]C[5]CC)(CH3)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6]C[6,6]C[6])(C[5]C[5]CC)(CH3){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	118.3920	0.000	1	118.3920	0.000	1	118.3920	0.000	1	118.3920	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CN)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CN)(O[6]C[6])(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]N)(H)3	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:O[6]-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CC)(O[6]C[6])(OC)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CC)(O[6]C[6])(OC){1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:3:4:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]H)(CH3)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(CCH)(H)2	116.9970	0.000	1	116.9970	0.000	1	116.9970	0.000	1	116.9970	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]N)(H)3	110.7950	0.000	1	113.9160	19.481	2	114.5620	7.054	4	114.1276	6.234	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|O<1>}	C(C[5]C[5,6]C[5]N)(H)3	117.0370	0.000	1	113.9160	19.481	2	114.5620	7.054	4	114.1276	6.234	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NHH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NHH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]N)(H)3	115.2080	0.103	2	115.2080	0.011	2	114.5620	7.054	4	114.1276	6.234	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-3:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO)	C[5,6](C[5,6]O[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]N[5]CC)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]O[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[5]N[5]CC)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	112.3900	0.000	1	112.3900	0.000	1	112.3900	0.000	1	114.1276	6.234	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]N)(C[6a]C[6a]2)(H)2	113.5905	0.101	2	113.5905	0.010	2	113.5905	0.010	2	113.5905	0.010	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CC)(CH3){1|C<3>,2|O<1>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	120.0300	0.000	1	120.0300	0.000	1	120.4110	0.290	2	119.6584	0.587	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5]2C[6])(C[5]C[5]CC)(CH3){2|C<4>,2|O<1>,3|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	120.7920	0.000	1	120.7920	0.000	1	120.4110	0.290	2	119.6584	0.587	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:3:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]CC)(C[6]C[6]CH)(CH3){2|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	119.1567	0.290	3	119.1567	0.084	3	119.1567	0.084	3	119.6584	0.587	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:2:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-4:	N[5,6]-3:S[6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]S[6]H)(N[5]C[5]C)(CH3)2	C[5,6](N[5,6]C[5]C[6])(S[6]C[6,6a])(C[5]N[5]CC)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]N[5,6]S[6]H)(N[5]C[5]C)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5,6](N[5,6]C[5]C[6])(S[6]C[6,6a])(C[5]N[5]CC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	112.2085	4.484	2	112.2085	20.104	2	112.2510	12.445	4	112.2510	12.445	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:2:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-4:	N[5,6]-3:S[6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]S[6]H)(N[5]C[5]H)(CH3)2	C[5,6](N[5,6]C[5]C[6])(S[6]C[6,6a])(C[5]N[5]CC)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]N[5,6]S[6]H)(N[5]C[5]H)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5,6](N[5,6]C[5]C[6])(S[6]C[6,6a])(C[5]N[5]CC)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	112.2935	4.150	2	112.2935	17.223	2	112.2510	12.445	4	112.2510	12.445	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C[5,6a]-3:C-4:C-4:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6a]C[6a]2)(C[6]C[6]HH)	C(C[5]C[5,6a]C[5,6]C)(H)3	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,4|C<3>,6|H<1>}	C(C[5]C[5,6a]C[5,6]C)(H)3	114.4360	0.000	1	114.4360	0.000	1	114.4360	0.000	1	114.4360	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:3:4:	4:3:1:1:	C[5,6]-4:C[5,6a]-3:C-4:C-4:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6a]C[6a]2)(C[6]C[6]HH)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,4|C<3>,6|H<1>}	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	109.3800	0.000	1	109.3800	0.000	1	109.3800	0.000	1	109.3800	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	N[5,6]-3:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]N[5])(CH3)2	C[5,6](N[5,6]N[5]S[6])(C[6]C[6,6]HH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]N[5])(CH3)2{1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5,6](N[5,6]N[5]S[6])(C[6]C[6,6]HH)(C[5]C[5]CC)(H){1|H<1>,2|O<1>,3|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	111.1290	0.916	2	111.1290	0.840	2	111.1290	0.840	2	112.4247	1.869	16	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]N[5])(CH3)2	C[5,6](C[5,6]C[6]N[5])(C[5]N[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]N[5])(CH3)2{1|N<2>,1|S<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5])(C[5]N[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	112.7163	2.332	4	112.7163	5.436	4	112.6098	1.797	14	112.4247	1.869	16	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]N[5])(CH3)2	C[5,6](C[5,6]C[6]N[5])(C[5]N[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]N[5])(CH3)2{1|H<1>,2|C<4>,3|C<3>}	C[5,6](C[5,6]C[6]N[5])(C[5]N[5]CC)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	112.8006	0.368	8	112.8006	0.135	8	112.6098	1.797	14	112.4247	1.869	16	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:N[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]N[5]C)(CH3)2	C[5,6](C[5,6]C[6]N[5])(C[5]N[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5]N[5]C)(CH3)2{2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5])(C[5]N[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]N[5]C)(H)3	111.6335	1.965	2	111.6335	3.861	2	112.6098	1.797	14	112.4247	1.869	16	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	3:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[6]-3:C[5]-4:C[6]-4:C[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)2	C[5,6](C[6]C[6,6]C)(C[5]C[5]CC)(C[6]C[6]HH)(C[5]C[5]H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)2{1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6,6]C)(C[5]C[5]CC)(C[6]C[6]HH)(C[5]C[5]H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	114.0495	3.922	2	114.0495	15.385	2	114.0495	15.385	2	114.0495	15.385	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6]-3:C[6]-3:O[5]-2:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CF3)(CH3)	C[5,6](C[5]C[5]CC)(C[6]C[6]H)2(O[5]C[5])	C(C[5]C[5,6]C[5]C)(F)3	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CF3)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5]C[5]CC)(C[6]C[6]H)2(O[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]C)(F)3	112.3210	0.000	1	112.3210	0.000	1	112.3210	0.000	1	112.3565	0.003	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:3:3:2:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6]-3:C[6]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CF3)(CH3)	C[5,6](C[5]C[5]CC)(C[6]C[6]H)2(O[5]C[5])	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CF3)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5]C[5]CC)(C[6]C[6]H)2(O[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.3565	0.003	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6]-4:C[5]-3:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]H)(CH3)2	C[5,6](C[5]C[5]CC)(C[6]C[6]HH)(C[5]C[5]O)(O[6]C[6])	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]H)(CH3)2{1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5]C[5]CC)(C[6]C[6]HH)(C[5]C[5]O)(O[6]C[6]){2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	114.9375	3.078	2	114.9375	9.474	2	114.9375	9.474	2	114.9375	9.474	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H){1|C<3>,1|O<2>,2|H<1>,2|O<1>,3|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	108.3820	0.000	1	108.9630	0.176	4	108.9630	0.176	4	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H){1|O<2>,2|H<1>,2|O<1>,4|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	109.1567	0.197	3	108.9630	0.176	4	108.9630	0.176	4	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CH3)2	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CH3)2{3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|O<1>,1|W<7>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	113.7127	3.792	4	113.7127	14.381	4	113.9086	5.296	15	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.9220	0.000	1	111.9220	0.000	1	113.9086	5.296	15	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	113.9680	2.338	2	114.2634	3.679	8	113.9086	5.296	15	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2{2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6,6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	114.3618	2.003	6	114.2634	3.679	8	113.9086	5.296	15	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2{1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	113.8745	0.371	2	113.8745	0.138	2	113.9086	5.296	15	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]BrH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]BrH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	115.6630	0.000	1	115.6630	0.000	1	116.0880	0.391	4	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3){1|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	115.8480	0.000	1	115.8480	0.000	1	116.0880	0.391	4	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]CC)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)2{1|H<1>,4|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6]CC)(C[5]C[5]CC)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	116.4205	0.845	2	116.4205	0.714	2	116.0880	0.391	4	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]O[5]O)(CH3)2	C[5,6](C[6,6]C[3x6]C[6]C)(C[5,6]C[6]O[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]O[5]O)(CH3)2{1|H<1>,4|C<4>}	C[5,6](C[6,6]C[3x6]C[6]C)(C[5,6]C[6]O[5]H)(C[5]C[5]CC)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	115.2805	2.593	2	115.2805	6.723	2	115.2805	6.723	2	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5,5]-3:C-4:C-4:	C[5,5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(N[5,5]C[3x5]C[5])(CH3)2	C[5,6](C[5,5,6]C[5,5,6]C[3x5]H)(C[6]C[6,6a]HH)(C[5]N[5,5]CC)(H)	C(C[5]C[5,6]N[5,5]C)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(N[5,5]C[3x5]C[5])(CH3)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[3x5]H)(C[6]C[6,6a]HH)(C[5]N[5,5]CC)(H){1|C<4>,2|O<2>,4|C<3>}	C(C[5]C[5,6]N[5,5]C)(H)3	112.1110	2.964	4	112.1110	8.784	4	112.1110	8.784	4	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5,5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(CH3)2	C[5,6](C[5,6]C[5,5]C[5,6]C)(C[6]C[6,6a]HH)(C[5]N[5,5]CC)(H)	C(C[5]C[5,6]N[5,5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(CH3)2{1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,5]C[5,6]C)(C[6]C[6,6a]HH)(C[5]N[5,5]CC)(H){2|O<2>,5|C<3>}	C(C[5]C[5,6]N[5,5]C)(H)3	113.5002	2.745	4	113.0122	8.494	6	113.0122	8.494	6	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:N[5,5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(CH3)2	C[5,6](C[5,6]C[5,5]C[5,6]C)(C[6]C[6,6a]HH)(C[5]N[5,5]CC)(H)	C(C[5]C[5,6]N[5,5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(CH3)2{1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,5]C[5,6]C)(C[6]C[6,6a]HH)(C[5]N[5,5]CC)(H){2|O<2>,5|C<3>}	C(C[5]C[5,6]N[5,5]C)(H)3	112.0360	4.124	2	113.0122	8.494	6	113.0122	8.494	6	113.3117	8.155	35	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H){1|C<3>,1|O<2>,2|H<1>,2|O<1>,3|C<4>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	118.7550	0.000	1	117.6753	0.651	4	117.6753	0.651	4	115.7351	6.353	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5]O[5]O[6])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)(H){1|O<2>,2|H<1>,2|O<1>,4|C<4>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	117.3153	0.446	3	117.6753	0.651	4	117.6753	0.651	4	115.7351	6.353	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	112.3180	0.000	1	112.3180	0.000	1	112.3180	0.000	1	115.7351	6.353	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]BrH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]BrH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	113.5720	0.000	1	113.5720	0.000	1	113.5635	0.000	2	115.7351	6.353	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3){1|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]ClH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	113.5550	0.000	1	113.5550	0.000	1	113.5635	0.000	2	115.7351	6.353	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:2:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[5]C[6])(CC[6a]HH)(O[5]C[5])(H)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5]C[5]HH)(C[5]O[5]CH)(C[6]O[6]CO)	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[5]C[6])(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,3|O<2>,5|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5]C[5]HH)(C[5]O[5]CH)(C[6]O[6]CO){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(H)2	120.8300	0.000	1	120.8300	0.000	1	120.8300	0.000	1	120.8300	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:2:3:	3:4:3:2:	4:3:1:1:	C[5,6]-4:C-4:N[5]-2:C-3:	C[6,6a]-3:C[5]-4:C[6]-3:O[5]-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]CC)(C[6]N[6]O)(O[5]C[5])	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]CC)(C[6]N[6]O)(O[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	115.3390	0.000	1	115.3390	0.000	1	115.3390	0.000	1	115.3390	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	2:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCHH)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]2)(H)	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]2)(H){3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	113.8810	0.000	1	113.8810	0.000	1	113.8810	0.000	1	113.8810	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	2:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]2)(H)	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]2)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	2:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(CH3)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.6130	0.000	1	116.6130	0.000	1	116.6130	0.000	1	116.6130	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	2:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]C[6]H)(CHHO)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HO)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]C[6]H)(CHHO)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	2:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(CH3)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(CH3)(H){2|C<3>,2|H<1>,3|C<4>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HH)(OH){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.9450	0.000	1	113.9450	0.000	1	113.6510	0.076	3	113.6510	0.076	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	2:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	O[5,6]-2:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]SiH)(CH3)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]SiH)(CH3)(H){2|H<1>,3|C<4>}	C[5,6](O[5,6]C[5,6])(C[5]C[5]CH)(C[6]C[6]HH)(OH){1|Si<4>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.5040	0.148	2	113.5040	0.022	2	113.6510	0.076	3	113.6510	0.076	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	118.6360	0.000	1	118.6360	0.000	1	118.6360	0.000	1	118.6360	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]O[5]HO)(CH3)(H)	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]O[5]O[6])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]O[5]HO)(CH3)(H){1|O<2>,2|C<3>}	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]O[5]O[6])(C[5]C[5]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	116.1250	0.000	1	116.1250	0.000	1	116.1250	0.000	1	116.1250	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CHHO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CHHO)(H){2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	115.9280	0.000	1	115.9280	0.000	1	115.4755	0.410	2	115.4755	0.410	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHO)(H){1|C<4>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	115.0230	0.000	1	115.0230	0.000	1	115.4755	0.410	2	115.4755	0.410	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	112.9995	0.429	2	112.9995	0.184	2	112.9995	0.184	2	112.9995	0.184	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHN)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(NCHH)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHN)(H){1|C<4>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(NCHH)(H)2	116.5345	0.644	2	116.5345	0.415	2	116.5345	0.415	2	116.5345	0.415	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.0240	0.000	1	117.0240	0.000	1	117.0240	0.000	1	117.0240	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	117.4600	0.000	1	117.4600	0.000	1	117.4600	0.000	1	117.4600	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	115.3810	0.000	1	115.3810	0.000	1	115.3810	0.000	1	116.4195	4.187	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:C[6]-3:C[5]-4:C[5]-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C[5,6](C[6]C[6,6]O)2(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[5,6](C[6]C[6,6]O)2(C[5]C[5]CH)(C[5]C[5]HH){1|H<1>,3|C<3>,5|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	118.6470	0.000	1	116.7657	5.562	3	116.7657	5.562	3	116.4195	4.187	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:C[6]-3:C[5]-4:C[5]-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C[5,6](C[6]C[6,6]O)2(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|C<4>,2|O<1>,4|H<1>}	C[5,6](C[6]C[6,6]O)2(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,2|H<1>,5|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	117.5300	0.000	1	116.7657	5.562	3	116.7657	5.562	3	116.4195	4.187	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:C[6]-3:C[5]-4:C[5]-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C[5,6](C[6]C[6,6]O)2(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|O<1>,3|C<4>,3|H<1>}	C[5,6](C[6]C[6,6]O)2(C[5]C[5]CH)(C[5]C[5]HH){1|H<1>,2|C<3>,6|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	114.1200	0.000	1	116.7657	5.562	3	116.7657	5.562	3	116.4195	4.187	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:2:2:	4:4:4:4:	C[5,6]-4:C[5]-4:C-4:O-1:	C[6,6]-3:C[5]-4:O[6]-2:O[5]-2:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O)	C[5,6](C[6,6]C[6,6]C[6])(C[5]C[5]CO)(O[6]N[5,6])(O[5]C[5])	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O){1|N<3>,2|C<3>,2|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5]C[5]CO)(O[6]N[5,6])(O[5]C[5]){2|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]O)(CH3)3	118.0590	0.000	1	118.0590	0.000	1	118.0590	0.000	1	118.0590	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]N[5,6]C[6]H)(CH3)(H)	C[5,6](N[5,6]C[6]O[5])(C[5]C[5,5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]N[5,6]C[6]H)(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|O<1>}	C[5,6](N[5,6]C[6]O[5])(C[5]C[5,5]CH)(C[6]O[6]O)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5,6]H)(H)3	114.1210	0.000	1	114.1210	0.000	1	114.1210	0.000	1	114.7945	8.833	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(CF3)(H)	C[5,6](N[5,6]C[5,6]2)(C[5]C[5,6]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]2H)(F)3	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(CF3)(H){1|C<3>,1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C[5,6](N[5,6]C[5,6]2)(C[5]C[5,6]CH)(C[6]O[6]O)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]2H)(F)3	120.1080	0.000	1	120.1080	0.000	1	120.1080	0.000	1	114.7945	8.833	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[5]H)(CH3)(H)	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[5]H)(CH3)(H){1|C<4>,1|O<2>,2|O<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	115.3520	0.000	1	115.3520	0.000	1	113.1497	3.639	3	114.7945	8.833	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H)	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.0190	0.000	1	112.0485	0.002	2	113.1497	3.639	3	114.7945	8.833	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H)	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H){1|O<1>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]H)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.0780	0.000	1	112.0485	0.002	2	113.1497	3.639	3	114.7945	8.833	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]CH)(CH3)(H)	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]CH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	114.7945	8.833	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(H)	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]H)(H){1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	114.8495	0.654	2	114.8495	0.428	2	114.8495	0.428	2	114.8495	0.428	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H)	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	117.4660	0.000	1	117.4660	0.000	1	117.4660	0.000	1	117.4660	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[6a]O[5]H)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[5]C[5]CH)(C[6]C[6]H)(OC)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[6a]O[5]H)(CH3)(H){1|H<1>,4|C<3>}	C[5,6](C[5,6]C[6]O[5])(C[5]C[5]CH)(C[6]C[6]H)(OC){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.8220	0.000	1	116.8220	0.000	1	116.8220	0.000	1	116.8220	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:3:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:C[5]-4:C[5]-3:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CH3)(H)	C[5,6](C[6]C[6,6a]C)(C[5]C[5]CH)(C[5]N[5]O)(C[6]N[6]O)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[5,6](C[6]C[6,6a]C)(C[5]C[5]CH)(C[5]N[5]O)(C[6]N[6]O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.9140	0.000	1	113.9140	0.000	1	113.9140	0.000	1	113.9140	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6a]-3:C[3x6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6a]C[3x6]H)(C[5]C[5,6a]HH)(CH3)(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3x6]C[4x6]O[6,6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6a]C[3x6]H)(C[5]C[5,6a]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[3x6]C[4x6]O[6,6]H)(C[5]C[5]CH)(H){2|H<1>,3|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	115.3864	0.350	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6a]-3:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]HH)(CH3)(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[4x6]HO)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[4x6]HO)(C[5]C[5]CH)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	115.3010	0.000	1	115.3010	0.000	1	115.3010	0.000	1	115.3864	0.350	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]CH)(H){1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.3330	0.000	1	116.3330	0.000	1	116.3330	0.000	1	115.3864	0.350	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:Si[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(Si[5]O[5]CC)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[5]Si[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]Si[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(Si[5]O[5]CC)(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5])(C[5]Si[5]CH)(C[6]C[6]CH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5,6]Si[5]H)(H)3	115.5030	0.000	1	115.2230	0.157	2	115.2230	0.157	2	115.3864	0.350	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6]-4:Si[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(Si[5]O[5]CC)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[5]Si[5]CH)(C[6]C[6]CH)(H)	C(C[5]C[5,6]Si[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(Si[5]O[5]CC)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,6](C[5,6]C[6]O[5])(C[5]Si[5]CH)(C[6]C[6]CH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5,6]Si[5]H)(H)3	114.9430	0.000	1	115.2230	0.157	2	115.2230	0.157	2	115.3864	0.350	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	111.4540	0.000	1	112.7765	3.498	2	115.1898	5.838	5	115.1898	5.838	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	114.0990	0.000	1	112.7765	3.498	2	115.1898	5.838	5	115.1898	5.838	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HO)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,3|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HO)(H){1|C<4>,1|O<2>,7|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	117.1160	0.000	1	117.1160	0.000	1	115.1898	5.838	5	115.1898	5.838	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]CH)(CHHO)(H)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]CC)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]CH)(CHHO)(H){1|C<3>,4|C<4>}	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]CC)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	116.2590	0.000	1	116.2590	0.000	1	115.1898	5.838	5	115.1898	5.838	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(H)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]CC)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(H){1|C<3>,4|C<4>}	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]CC)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	117.0210	0.000	1	117.0210	0.000	1	115.1898	5.838	5	115.1898	5.838	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:2:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:C-4:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCHO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(OC[6])(CH3)(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]H)(C[5]C[5]CH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(OC[6])(CH3)(H)	112.4590	0.147	2	112.4590	0.022	2	112.4590	0.022	2	112.4590	0.022	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[6]-4:C[5]-4:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CC[6]HH)(H)	C[5,6](N[5,6]C[5]S[6])(C[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CC[6]HH)(H){1|C<3>,1|S<4>,4|H<1>}	C[5,6](N[5,6]C[5]S[6])(C[6]C[6,6a]HH)(C[5]C[5]CH)(H){2|C<3>,2|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	112.4990	0.000	1	112.4990	0.000	1	112.4990	0.000	1	112.4990	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){1|O<2>,4|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	119.0500	0.000	1	119.0500	0.000	1	119.0500	0.000	1	119.0500	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.3150	0.000	1	115.3150	0.000	1	115.6770	0.262	2	115.7605	1.061	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.0390	0.000	1	116.0390	0.000	1	115.6770	0.262	2	115.7605	1.061	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[6]-4:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(COO){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.9175	0.203	2	116.9175	0.041	2	116.9175	0.041	2	115.7605	1.061	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[6]-4:C[5]-4:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]O[6]H)(C[5]C[5]CH)(C[6]O[6]O)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]O[6]H)(C[5]C[5]CH)(C[6]O[6]O){2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.6870	0.071	2	114.6870	0.005	2	114.6870	0.005	2	115.7605	1.061	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.4850	0.000	1	117.4850	0.000	1	117.4850	0.000	1	118.3790	1.598	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CCHO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CCHO){2|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	119.2730	0.000	1	119.2730	0.000	1	119.2730	0.000	1	118.3790	1.598	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H)	C[5,6](N[5,6]C[5,6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,6](N[5,6]C[5,6]O[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){3|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	115.1990	2.775	2	115.1990	7.699	2	115.1990	7.699	2	115.1990	7.699	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:3:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H)	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	117.1500	0.000	1	118.3524	0.608	5	118.3524	0.608	5	118.3524	0.608	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	118.6530	0.457	4	118.3524	0.608	5	118.3524	0.608	5	118.3524	0.608	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	117.7880	0.000	1	118.6180	0.537	3	118.6180	0.537	3	118.6180	0.537	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.1750	0.000	1	118.6180	0.537	3	118.6180	0.537	3	118.6180	0.537	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	3:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.8910	0.000	1	118.6180	0.537	3	118.6180	0.537	3	118.6180	0.537	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:2:3:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:O[5]-2:C[6]-3:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(O[5]C[5,5])(C[6]C[6]O)(O[6]C[6])	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|H<1>,1|O<1>,6|C<4>}	C[5,6](C[5]C[5,5]CH)(O[5]C[5,5])(C[6]C[6]O)(O[6]C[6]){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	116.9995	0.146	2	116.9995	0.021	2	116.9995	0.021	2	116.9995	0.021	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:2:3:3:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5]-4:O[5]-2:C[6]-3:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5,6]C[6]2O[5])(CH3)(H)	C[5,6](C[5]C[5,6]CH)(O[5]C[5,6])(C[6]C[6]H)2	C(C[5]C[5,6]2H)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5,6]C[6]2O[5])(CH3)(H){2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5]C[5,6]CH)(O[5]C[5,6])(C[6]C[6]H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[5]C[5,6]2H)(H)3	115.1330	0.000	1	115.1330	0.000	1	115.1330	0.000	1	115.1330	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6]-4:O[5,6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H)	C[5,6](C[6,6]C[6,6a]C[6]2)(O[5,6]C[5,6])(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H){1|H<1>,4|C<3>}	C[5,6](C[6,6]C[6,6a]C[6]2)(O[5,6]C[5,6])(C[5]C[5]CH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.0750	0.000	1	113.0750	0.000	1	113.0750	0.000	1	113.0750	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-4:O[6]-2:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(CH3)(H)	C[5,6](C[6]C[6,6]HH)(O[6]C[6,6a])(C[5]C[5]CH)(O[5]C[5])	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[6]C[6,6]HH)(O[6]C[6,6a])(C[5]C[5]CH)(O[5]C[5]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.8775	1.241	2	114.8775	1.540	2	114.8775	1.540	2	114.8775	1.540	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:3:2:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-3:C[6]-3:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H)	C[5,6](C[5]C[5]CH)(C[6]O[6]O)2(O[5]C[5])	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	C[5,6](C[5]C[5]CH)(C[6]O[6]O)2(O[5]C[5]){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	116.5203	0.722	3	116.5203	0.521	3	116.5203	0.521	3	116.5203	0.521	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5,6]O)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H){1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6]C[5,6]O)(C[5]C[5]CH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	113.3817	1.651	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]O)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]O)(C[5]C[5]CH)(H){4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.5880	0.000	2	114.5880	0.000	2	113.8338	0.531	5	113.3817	1.651	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]O)(C[5]C[5]CH)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.9800	0.000	1	112.9800	0.000	1	113.8338	0.531	5	113.3817	1.651	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)(C[5]C[5]CH)(H){2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.5065	0.203	2	113.5065	0.041	2	113.8338	0.531	5	113.3817	1.651	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:N[6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H)	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]H)(C[5]C[5]CH)(H){3|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	115.4410	1.168	2	115.4410	1.365	2	115.4410	1.365	2	115.4410	1.365	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[3x6]O)(C[5]C[5]CH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[6]C[3x6]O)(C[5]C[5]CH)(OH){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.7005	0.581	2	116.7005	0.337	2	116.4470	0.361	3	116.4470	0.361	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]HH)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]H)(C[5]C[5]CH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5,6](C[5,6]C[6]O[5]O)(C[6]C[6,6]H)(C[5]C[5]CH)(OH){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.9400	0.000	1	115.9400	0.000	1	116.4470	0.361	3	116.4470	0.361	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(C[6]C[6]CH)(O[5]C[5,5])(O[6]C[6])	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,2|H<1>,6|C<4>}	C[5,6](C[5]C[5,5]CH)(C[6]C[6]CH)(O[5]C[5,5])(O[6]C[6]){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	114.9130	0.000	1	114.9130	0.000	1	115.1554	0.530	25	115.0811	0.706	28	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(C[6]C[6]FH)(O[5]C[5,5])(O[6]C[6])	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,1|F<1>,1|H<1>,1|O<2>,5|C<4>}	C[5,6](C[5]C[5,5]CH)(C[6]C[6]FH)(O[5]C[5,5])(O[6]C[6]){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	116.5480	0.000	1	116.5480	0.000	1	115.1554	0.530	25	115.0811	0.706	28	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(O[6]C[6])	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(O[6]C[6]){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	114.9175	0.620	2	115.1054	0.484	23	115.1554	0.530	25	115.0811	0.706	28	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(O[6]C[6])	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]O[5]O[6])(CH3)(H){3|H<1>,6|C<4>}	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(O[6]C[6]){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	115.1233	0.714	21	115.1054	0.484	23	115.1554	0.530	25	115.0811	0.706	28	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5]C[5]CH)(C[6]C[6]CH)(O[5]C[5])(O[6]C[6])	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H){1|H<1>,5|C<4>}	C[5,6](C[5]C[5]CH)(C[6]C[6]CH)(O[5]C[5])(O[6]C[6]){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.3775	0.125	2	115.3775	0.016	2	115.3775	0.016	2	115.0811	0.706	28	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:O[6]-2:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5]C[5]CH)(C[6]C[6]HH)(O[6]C[6,6])(O[5]C[5])	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5,6](C[5]C[5]CH)(C[6]C[6]HH)(O[6]C[6,6])(O[5]C[5]){3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.6290	0.000	1	112.6290	0.000	1	112.6290	0.000	1	115.0811	0.706	28	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:S[6]-2:S[6]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5]S[6]2)(C[5]C[5]HO)(CHHO)(H)	C[5,6](C[5]C[5]CH)(C[5]C[5]HH)(S[6]C[6])2	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5]S[6]2)(C[5]C[5]HO)(CHHO)(H){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5]C[5]CH)(C[5]C[5]HH)(S[6]C[6])2{1|C<4>,2|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	119.3360	0.000	1	119.3360	0.000	1	119.3360	0.000	1	119.3360	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]CH)(O[6]C[6])(OH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]CH)(O[6]C[6])(OH){2|C<3>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:N[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(N[6]C[6]C)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H){1|C<3>,3|H<1>,6|C<4>}	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(N[6]C[6]C){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	115.4477	0.622	3	115.4477	0.387	3	115.5935	0.343	4	115.5935	0.343	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:2:3:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:N[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H)	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(N[6]C[6]H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5,6]C[6]N[6]O[5])(CH3)(H){4|H<1>,6|C<4>}	C[5,6](C[5]C[5,5]CH)(C[6]C[6]HH)(O[5]C[5,5])(N[6]C[6]H){3|C<4>,6|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	116.0310	0.000	1	116.0310	0.000	1	115.5935	0.343	4	115.5935	0.343	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5,6]C[6]2O[5])(CH3)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,6]CH)(N[6]C[6]C)(H)	C(C[5]C[5,6]2H)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5,6]C[6]2O[5])(CH3)(H){2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,6]CH)(N[6]C[6]C)(H){3|C<3>,4|H<1>}	C(C[5]C[5,6]2H)(H)3	113.2080	0.000	1	113.2080	0.000	1	113.2080	0.000	1	113.9973	1.808	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]O)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.4060	2.157	3	114.4060	4.654	3	114.1878	2.504	5	113.9973	1.808	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H)	C[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[5]CH)(C[6]O[6]O)(H){2|H<1>,5|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	114.2810	0.000	1	113.8605	0.354	2	114.1878	2.504	5	113.9973	1.808	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H)	C[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[5]CH)(C[6]O[6]O)(H){3|H<1>,5|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	113.4400	0.000	1	113.8605	0.354	2	114.1878	2.504	5	113.9973	1.808	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]O[6]O)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(O){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]O[6]O)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	113.8340	0.000	1	113.8340	0.000	1	113.8340	0.000	1	113.9973	1.808	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]O[6]O)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]O[6]O)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(H){3|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	113.8570	0.272	2	113.8570	0.074	2	113.8570	0.074	2	113.8570	0.074	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]C)(OH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]C)(OH){1|C<4>,8|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	112.8970	0.808	2	112.8970	0.652	2	112.8970	0.652	2	112.8970	0.652	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[6]-3:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5]C[6]2)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[6]C[6]O)(C[6]O[6]O)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,5]C[6]2)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>,2|H<1>,3|O<2>}	C[5,6](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[6]C[6]O)(C[6]O[6]O){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	118.2515	0.822	2	118.2515	0.676	2	118.2515	0.676	2	117.8617	0.794	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|N<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.0820	0.000	1	117.0820	0.000	1	117.0820	0.000	1	117.8617	0.794	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H)	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CH)(C[6]C[6]H)(CH3)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CH)(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	113.2310	0.000	1	113.2310	0.000	1	113.2310	0.000	1	113.2310	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(NCC)(H)2	114.7120	0.000	1	114.7120	0.000	1	114.7120	0.000	1	114.7120	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	116.9380	0.000	1	116.9380	0.000	1	116.9380	0.000	1	116.9380	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,2|S<2>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	121.1270	0.000	1	121.1270	0.000	1	121.1270	0.000	1	121.1270	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.2980	0.000	1	119.2980	0.000	1	118.1899	0.329	7	118.1899	0.329	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	117.8390	0.000	1	118.0898	0.081	5	118.1899	0.329	7	118.1899	0.329	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.1525	0.287	4	118.0898	0.081	5	118.1899	0.329	7	118.1899	0.329	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:3:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]O)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	117.5820	0.000	1	117.5820	0.000	1	118.1899	0.329	7	118.1899	0.329	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6,6]C[6]H)(CH3)(H)	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5,5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5,6]H)(H)3	C[5](C[5,5]C[5,5,6]O[5]H)(C[5,6]C[5,6,6]C[6]H)(CH3)(H){1|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5,5]CH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]H)(H)3	116.2673	0.880	4	116.2673	0.774	4	116.2673	0.774	4	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(CF3)(H)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6]2H)(F)3	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(CF3)(H){1|C<3>,1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]CH)(C[6]O[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5,6]2H)(F)3	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[4,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[4,5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[4,5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<2>,5|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.0270	0.000	1	113.2177	1.227	4	113.2177	1.227	4	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[4,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[4,5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[4,5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5,6](C[4,5,6]C[4,6]C[4]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){4|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.2813	1.348	3	113.2177	1.227	4	113.2177	1.227	4	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.8765	0.209	2	114.4775	2.704	4	115.3708	3.601	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.0785	0.489	2	114.4775	2.704	4	115.3708	3.601	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.7600	0.000	1	116.7600	0.000	1	115.3708	3.601	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H)	C[5,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H){1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.5550	0.000	1	117.5550	0.000	1	115.3708	3.601	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O[5])(C[5,6]C[5]C[6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]O[5])(C[5,6]C[5]C[6]H)(C[5]C[5]CH)(H){1|C<4>,1|O<2>,4|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.9070	0.000	1	115.9070	0.000	1	115.9070	0.000	1	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.8380	0.000	1	112.8380	0.000	1	114.4942	2.414	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.9930	0.018	2	115.9930	0.000	2	114.4942	2.414	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]O[6]HH)(H){1|C<3>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.9450	0.000	1	112.9450	0.000	1	114.4942	2.414	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]O[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|O<2>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]O[6]HH)(H){1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.6960	0.000	1	115.6960	0.000	1	114.4942	2.414	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|Pt<4>,1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.5000	0.000	1	113.5000	0.000	1	114.4942	2.414	6	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[6]C[5,5,6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6,6]C[5]H)(C[6]C[5,5,6]HH)(C[5]C[5]CH)(H){2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.8890	0.000	1	113.8890	0.000	1	114.3260	2.465	14	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HO)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HO)(C[5]C[5]CH)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.5640	1.187	3	115.5640	1.408	3	114.3260	2.465	14	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]CH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]CH)(C[5]C[5]CH)(H){2|C<3>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.5085	0.795	8	113.5085	0.632	8	114.3260	2.465	14	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,5,6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[5,5,6]HH)(C[5]C[5]CH)(H){2|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	118.1200	0.000	1	118.1200	0.000	1	114.3260	2.465	14	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H)	C[5,6](C[5,6]O[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,6]O[5]O[6]C)(C[6]C[6,6a]HH)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.7950	0.000	1	113.7950	0.000	1	114.3260	2.465	14	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:N[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]HH)(C[5]C[5]CH)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.6008	2.813	37	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(H)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	113.0320	0.000	1	113.0320	0.000	1	112.3443	2.307	4	113.1114	4.673	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CHHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CHHO)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	114.1610	0.000	1	114.1610	0.000	1	112.3443	2.307	4	113.1114	4.673	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CHHO)(H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CHHO)(H){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	111.0920	0.102	2	111.0920	0.010	2	112.3443	2.307	4	113.1114	4.673	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:N[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]CC)(CHHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]N[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]CC)(CHHO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]CH)(C[6]C[6]HH)(H){3|C<4>,6|H<1>}	C(C[5]C[5,6]N[5]H)(OH)(H)2	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	113.1114	4.673	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:2:4:4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H)	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H){3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	119.6060	0.843	5	119.6060	0.710	5	119.6060	0.710	5	119.6060	0.710	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:B[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(H)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(B[5]O[5]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5,6]C[5]H)(B[5]O[5]2)(H)2	116.0210	0.000	1	116.0210	0.000	1	116.0210	0.000	1	115.1580	2.012	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	115.9320	0.000	1	114.7265	2.906	2	114.7265	2.906	2	115.1580	2.012	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|N<3>,1|S<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	113.5210	0.000	1	114.7265	2.906	2	114.7265	2.906	2	115.1580	2.012	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:Si-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CSiHH)(H)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(SiC[6a]CC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CSiHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(SiC[6a]CC)(H)2	117.9960	0.000	1	117.9960	0.000	1	117.9960	0.000	1	117.9960	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[3,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5,6]HH)(CCHO)(H)	C[5,6](C[3,6]C[3,6]O[3]C)(C[5,6]C[5,6]HO)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5,6]HH)(CCHO)(H){2|H<1>,2|O<2>,3|C<4>}	C[5,6](C[3,6]C[3,6]O[3]C)(C[5,6]C[5,6]HO)(C[5]C[5]CH)(H){1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	117.3530	0.000	1	117.3530	0.000	1	117.3530	0.000	1	114.9045	11.990	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCHO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3]C[6]H)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3]C[6]H)(C[5]C[5]CH)(H){1|C<3>,3|C<4>,3|H<1>,4|O<2>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	112.4560	0.000	1	112.4560	0.000	1	112.4560	0.000	1	114.9045	11.990	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	122.5850	0.000	1	122.5850	0.000	1	122.5850	0.000	1	119.4450	19.719	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H){3|H<1>,4|C<4>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	116.3050	0.000	1	116.3050	0.000	1	116.3050	0.000	1	119.4450	19.719	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	122.6065	3.222	2	122.6065	10.383	2	119.7957	14.008	4	119.2954	11.758	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	116.8450	0.000	1	116.8450	0.000	1	119.7957	14.008	4	119.2954	11.758	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	117.1250	0.000	1	117.1250	0.000	1	119.7957	14.008	4	119.2954	11.758	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5,6]HH)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	117.2940	0.000	1	117.2940	0.000	1	117.2940	0.000	1	119.2954	11.758	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HO)(H){3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	117.9230	0.000	1	117.9230	0.000	1	118.1525	0.105	2	117.5220	1.245	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	118.3820	0.000	1	118.3820	0.000	1	118.1525	0.105	2	117.5220	1.245	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:N-2:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H){3|H<1>,4|C<4>}	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]CH)(H){4|C<4>,8|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	116.2610	0.000	1	116.2610	0.000	1	116.2610	0.000	1	117.5220	1.245	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:F-1:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CH3)(F)	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5]CF)(C[6]C[6]HH)(OC)	C(C[5]C[5,6]C[5]F)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CH3)(F){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5]CF)(C[6]C[6]HH)(OC){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]F)(H)3	119.2210	0.000	1	119.2210	0.000	1	119.2210	0.000	1	116.6677	1.609	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:S-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]S)(C[5]N[5,5]HH)(CH3)(H)	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]HH)(SC[6a])	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,5,6]C[6]S)(C[5]N[5,5]HH)(CH3)(H){1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]HH)(SC[6a]){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.2850	0.345	2	116.2850	0.119	2	116.2850	0.119	2	116.6677	1.609	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]O)(C[5]N[5,6]HH)(CH3)(H)	C[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]O)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]CH)(C[6]C[6]HH)(OH){1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.0950	0.000	1	116.0950	0.000	1	116.0950	0.000	1	116.6677	1.609	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CH3)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.9030	0.000	1	115.9030	0.000	1	115.9030	0.000	1	116.6677	1.609	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]HO)(C[5]C[5]CH)(OH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]HO)(C[5]C[5]CH)(OH){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	116.2170	0.000	1	116.2170	0.000	1	116.2170	0.000	1	116.6677	1.609	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6]-4:O[6]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CHHO)(H)	C[5,6](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)(O[6]C[6])	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CHHO)(H){2|C<4>,6|H<1>}	C[5,6](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)(O[6]C[6]){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	110.8580	0.000	1	110.8580	0.000	1	110.8580	0.000	1	110.8580	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]CH)(C[5]C[5]CH)(OH)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]CH)(C[5]C[5]CH)(OH){2|C<3>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	116.2940	1.417	2	116.2940	2.008	2	116.2940	2.008	2	116.8200	1.834	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:2:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6]-4:O[6]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5]C[5]CH)(C[5]C[5]CO)(C[6]C[6]HH)(O[6]C[6])	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5]C[5]CH)(C[5]C[5]CO)(C[6]C[6]HH)(O[6]C[6]){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	117.8720	0.000	1	117.8720	0.000	1	117.8720	0.000	1	116.8200	1.834	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[3,5,6]C[3,6]C[3]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5,6](C[3,5,6]C[3,6]C[3]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,9|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.8530	0.000	1	114.8530	0.000	1	114.8530	0.000	1	115.3610	0.197	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.5550	0.000	1	115.6150	0.007	2	115.6150	0.007	2	115.3610	0.197	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.6750	0.000	1	115.6150	0.007	2	115.6150	0.007	2	115.3610	0.197	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6]-4:N[6]-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5]C[6]N[6])(C[5]C[5]HH)(CHHO)(H)	C[5,6](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)(N[6]C[6]O)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5]C[6]N[6])(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)(N[6]C[6]O){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5,6](C[5]C[5]CH)(C[6]C[6]HH)2(C[5]C[5]H)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<4>,6|H<1>}	C[5,6](C[5]C[5]CH)(C[6]C[6]HH)2(C[5]C[5]H){1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]O[5,6]C[5]H)(C[5]C[5]CH)(CNO)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]O[5,6]C[5]H)(C[5]C[5]CH)(CNO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	116.6890	0.000	1	116.6890	0.000	1	116.6890	0.000	1	118.9593	1.555	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	119.1690	0.000	1	119.1440	0.047	4	119.4134	0.398	5	118.9593	1.555	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	119.1357	0.263	3	119.1440	0.047	4	119.4134	0.398	5	118.9593	1.555	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	120.4910	0.000	1	120.4910	0.000	1	119.4134	0.398	5	118.9593	1.555	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHO)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHO){3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	117.4290	0.000	1	117.4290	0.000	1	115.7593	4.120	4	115.7593	4.120	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.2027	2.079	3	115.2027	4.321	3	115.7593	4.120	4	115.7593	4.120	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	116.2370	0.000	1	116.2370	0.000	1	116.4605	0.100	2	116.2150	0.231	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	116.6840	0.000	1	116.6840	0.000	1	116.4605	0.100	2	116.2150	0.231	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[6,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[6,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H)	C[5,6](N[6,6]C[6,6]C[6]H)(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[6,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H){3|C<4>,7|H<1>}	C[5,6](N[6,6]C[6,6]C[6]H)(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,2|C<4>,9|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	115.7240	0.000	1	115.7240	0.000	1	115.7240	0.000	1	116.2150	0.231	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	117.2220	0.000	1	115.7910	4.096	2	115.7910	4.096	2	115.3425	1.634	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	114.3600	0.000	1	115.7910	4.096	2	115.7910	4.096	2	115.3425	1.634	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(NCC)(H)2	114.8940	0.024	2	114.8940	0.001	2	114.8940	0.001	2	115.3425	1.634	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	116.0165	0.301	2	116.0165	0.090	2	116.5017	0.751	3	116.5017	0.751	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	117.4720	0.000	1	117.4720	0.000	1	116.5017	0.751	3	116.5017	0.751	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	119.5160	0.000	1	119.5160	0.000	1	119.5160	0.000	1	120.2246	1.457	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	118.9750	0.000	1	118.9750	0.000	1	118.9750	0.000	1	120.2246	1.457	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	120.5260	0.000	1	120.5260	0.000	1	120.2530	0.149	2	120.2246	1.457	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	119.9800	0.000	1	119.9800	0.000	1	120.2530	0.149	2	120.2246	1.457	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	122.1260	0.000	1	122.1260	0.000	1	122.1260	0.000	1	120.2246	1.457	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	122.1260	0.000	1	121.7260	0.877	3	121.6813	0.593	4	120.0086	5.180	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,5]C[5]C[6])(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	121.5260	1.230	2	121.7260	0.877	3	121.6813	0.593	4	120.0086	5.180	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(CH3){1|O<1>,2|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	121.5470	0.000	1	121.5470	0.000	1	121.6813	0.593	4	120.0086	5.180	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHN)	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CHHN){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	118.1010	0.000	1	118.1010	0.000	1	118.1010	0.000	1	120.0086	5.180	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:I-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(H)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(H)(I)	119.4540	2.355	2	119.4540	5.544	2	119.4540	5.544	2	120.0086	5.180	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	116.3350	0.000	1	116.3350	0.000	1	116.3350	0.000	1	120.0086	5.180	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|F<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|F<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	118.2403	0.390	4	118.2893	0.224	6	118.6689	0.787	8	118.6689	0.787	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	118.3875	0.797	2	118.2893	0.224	6	118.6689	0.787	8	118.6689	0.787	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	119.1240	0.000	1	119.1240	0.000	1	118.6689	0.787	8	118.6689	0.787	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	120.4910	0.000	1	120.4910	0.000	1	118.6689	0.787	8	118.6689	0.787	8	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[4x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[4x6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	119.6300	0.000	1	119.6300	0.000	1	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	119.5360	0.000	1	119.5360	0.000	1	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	120.3917	0.473	3	120.0530	0.519	6	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	119.7143	0.853	3	120.0530	0.519	6	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	118.9466	0.548	5	118.9466	0.300	5	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	119.2670	0.134	2	119.3699	1.481	12	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	121.6200	1.339	2	119.3699	1.481	12	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	118.8331	0.539	8	119.3699	1.481	12	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	118.6315	1.133	2	118.6315	1.285	2	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	119.6370	0.062	2	119.5195	0.258	4	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	119.4020	0.846	2	119.5195	0.258	4	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	118.8664	0.604	5	118.8664	0.365	5	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	119.2580	0.000	1	119.2580	0.000	1	119.3402	0.828	37	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	118.3870	0.000	1	118.3870	0.000	1	119.1521	0.899	7	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	119.0185	1.273	2	119.0185	1.622	2	119.1521	0.899	7	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	120.1100	0.000	1	120.1100	0.000	1	119.1521	0.899	7	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	119.3370	1.442	2	119.3370	2.081	2	119.1521	0.899	7	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	118.8570	0.000	1	118.8570	0.000	1	119.1521	0.899	7	119.3103	0.824	44	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-3:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	121.5310	0.474	2	121.5310	0.224	2	121.5310	0.224	2	121.5310	0.224	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[3]-4:C-4:H-1:	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C[5,6](C[3,5,6]C[3,6,6]C[5]O[3])(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[3,5,6]C[3,6,6]C[5]O[3])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	118.6280	0.000	1	118.6280	0.000	1	118.6280	0.000	1	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,5,6]C[3,5,6,6]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[3,5,6,6]C[5]2)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,2|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	117.7663	0.362	3	117.7663	0.131	3	117.7663	0.131	3	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(CCCH)(H){3|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,9|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	121.0030	0.000	1	121.0030	0.000	1	121.0030	0.000	1	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[3,6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	120.1550	0.000	1	120.1550	0.000	1	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[3,6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	118.8070	0.000	1	118.8070	0.000	1	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.1950	0.000	1	118.7512	0.104	4	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.5275	0.124	2	118.7512	0.104	4	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.7550	0.000	1	118.7512	0.104	4	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	119.5710	0.000	1	119.5710	0.000	1	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.3420	1.122	4	119.3420	1.258	4	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.9583	0.366	6	118.7632	0.325	9	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	117.5060	0.000	1	118.7632	0.325	9	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<2>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.8065	0.343	2	118.7632	0.325	9	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	118.7560	0.211	2	118.7560	0.044	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.2824	0.801	9	119.4354	0.602	23	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.3100	0.000	1	119.4354	0.602	23	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.8730	0.000	1	119.4354	0.602	23	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.0030	0.000	1	119.4354	0.602	23	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.3180	0.000	1	119.4354	0.602	23	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.6968	0.785	10	119.4354	0.602	23	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	119.1070	0.000	1	118.0965	2.042	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	117.0860	0.000	1	118.0965	2.042	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	119.5050	0.000	1	119.5050	0.000	1	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.9110	0.904	2	119.5113	1.095	127	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.1360	0.000	1	119.5113	1.095	127	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.4234	1.003	7	119.5113	1.095	127	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.5129	1.061	117	119.5113	1.095	127	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	117.3040	0.000	1	118.6110	3.416	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	119.9180	0.000	1	118.6110	3.416	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	119.4765	0.896	2	119.4765	0.803	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	120.3900	0.000	1	120.3858	0.668	5	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){3|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	120.3847	0.944	4	120.3858	0.668	5	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	117.9090	0.000	1	117.9090	0.000	1	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	118.2325	0.028	2	118.2325	0.001	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HN)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|N<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HN)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.8590	0.000	2	119.8590	0.000	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.0500	0.617	2	119.5807	1.243	118	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.5899	1.121	116	119.5807	1.243	118	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	119.2720	0.000	1	120.2755	2.014	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	121.2790	0.000	1	120.2755	2.014	2	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	119.9540	0.000	1	119.9540	0.000	1	119.4876	1.104	310	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[3]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	119.5710	0.000	1	119.5710	0.000	1	119.5710	0.000	1	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	120.1520	0.000	1	120.1520	0.000	1	119.1370	2.060	2	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	118.1220	0.000	1	118.1220	0.000	1	119.1370	2.060	2	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	118.8660	0.000	1	118.8660	0.000	1	118.5868	0.417	5	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	119.2390	0.000	1	118.5170	0.524	4	118.5868	0.417	5	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	118.2763	0.662	3	118.5170	0.524	4	118.5868	0.417	5	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	117.9510	0.000	1	117.9510	0.000	1	119.1300	1.572	3	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[3,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	120.4470	0.000	1	120.4470	0.000	1	119.1300	1.572	3	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[4,6]HH)(C[5]C[5]CH)(CH3){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	118.9920	0.000	1	118.9920	0.000	1	119.1300	1.572	3	119.4548	1.122	326	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	120.7830	0.567	2	120.7830	0.322	2	120.9485	0.160	6	121.3046	0.898	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	121.0312	0.364	4	121.0312	0.133	4	120.9485	0.160	6	121.3046	0.898	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	122.7900	0.717	2	122.7900	0.514	2	122.0167	2.051	3	121.3046	0.898	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6]-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	120.4700	0.000	1	120.4700	0.000	1	122.0167	2.051	3	121.3046	0.898	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	3:3:4:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5a,6]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]CO)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	112.8463	1.353	3	112.8463	1.831	3	112.8463	1.831	3	112.8463	1.831	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	3:4:2:2:	4:4:4:4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[6,6]-3:C[5]-4:O[6]-2:O[5]-2:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH)	C[5,6](C[6,6]C[6,6]C[6])(C[5]C[5]CO)(O[6]N[5,6])(O[5]C[5])	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH){1|N<3>,2|C<3>,2|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[5]C[5]CO)(O[6]N[5,6])(O[5]C[5]){2|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]O)(CH3)3	118.2830	0.000	1	118.2830	0.000	1	118.2830	0.000	1	118.2830	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[6,6]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5,6](C[6,6]C[6,6,6a]C[6])(C[5,6]C[5,6,6]CO)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5,6,6]HH)(CH3)(OH){1|O<2>,2|C<4>,3|C<3>}	C[5,6](C[6,6]C[6,6,6a]C[6])(C[5,6]C[5,6,6]CO)(C[5]C[5]CO)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]O)(H)3	114.4053	0.610	3	114.4053	0.372	3	114.4053	0.372	3	114.4053	0.372	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:2:4:2:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:O[5,6]-2:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(O[5,6]C[5,6])(C[5]C[5]CO)(OH)	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC){1|H<1>,1|O<2>,3|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O[5])(O[5,6]C[5,6])(C[5]C[5]CO)(OH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	112.3540	1.368	2	112.3540	1.870	2	112.3540	1.870	2	112.3540	1.870	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[4,6]O)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[4,6]O)(C[5]C[5]CO)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	113.3597	1.242	3	113.3597	1.543	3	113.3597	1.543	3	113.3597	1.543	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH){1|O<2>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(O[6]C[6])(H){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(CCC)(H)2	109.1735	1.835	2	109.1735	3.367	2	111.2193	14.240	3	111.2193	14.240	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(CCC)(H)2	115.3110	0.000	1	115.3110	0.000	1	111.2193	14.240	3	111.2193	14.240	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CO)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]CO)(C[6]C[6]O)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.6530	0.000	1	114.6530	0.000	1	113.4365	2.960	2	113.8793	2.068	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[5]C[5]CO)(C[6]C[6]C)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|C<4>,2|C<3>,3|O<2>}	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[5]C[5]CO)(C[6]C[6]C)(H){1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.2200	0.000	1	112.2200	0.000	1	113.4365	2.960	2	113.8793	2.068	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[3]O[5]H)(CH3)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(C[6]C[6]O)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[3]O[5]H)(CH3)(OH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(C[6]C[6]O)(H){2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	113.8793	2.068	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OC)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5,5]CO)(C[6]C[6]HO)(H)	C(C[5]C[5,5]C[5,6]O)(H)3	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OC){1|O<1>,3|C<4>,3|O<2>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5,5]CO)(C[6]C[6]HO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5,6]O)(H)3	109.5710	0.000	1	109.5710	0.000	1	109.9920	0.354	2	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5,5]CO)(C[6]C[6]HO)(H)	C(C[5]C[5,5]C[5,6]O)(H)3	C[5](C[5,5]C[3,5]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)(OH){1|O<1>,3|C<4>,3|O<2>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5,5]CO)(C[6]C[6]HO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5,6]O)(H)3	110.4130	0.000	1	110.4130	0.000	1	109.9920	0.354	2	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,5]HH)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]O[5,6]C[5]O)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,5]HH)(CH3)(OH){2|C<4>,2|H<1>,3|O<2>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]O[5,6]C[5]O)(C[5]C[5]CO)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.8280	0.000	2	112.8280	0.000	2	112.8280	0.000	2	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[5,6]HH)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[5,6]HH)(C[5]C[5]CO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.3560	0.000	1	115.3560	0.000	1	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	116.1530	0.000	1	116.1530	0.000	1	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.3517	0.644	3	115.3517	0.414	3	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HO)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.9400	0.000	1	115.9400	0.000	1	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.3560	0.000	1	115.8560	0.183	7	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.9393	0.401	6	115.8560	0.183	7	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OC)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OC){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.5100	0.665	4	115.5100	0.442	4	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CO)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.2090	0.000	1	114.2090	0.000	1	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]CO)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.1893	0.685	8	115.1893	0.469	8	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(OH)	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CO)(C[6]C[6]CH)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(OH){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[5]C[5]CO)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.8920	0.000	1	114.8920	0.000	1	115.4500	0.418	27	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HO)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HO)(C[5]C[5]CO)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.1920	0.000	1	112.1920	0.000	1	112.1920	0.000	1	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[6,6]C[6,6,6a]O[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]CO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[6,6]C[6,6,6a]O[6]H)(C[5,6]C[5]C[6]H)(C[5]C[5]CO)(H){2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.7430	0.000	1	114.7430	0.000	1	114.7430	0.000	1	114.8349	2.528	34	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OC)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OC){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	116.0930	0.000	1	116.0930	0.000	1	115.3927	4.556	6	115.3927	4.556	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	116.9600	0.216	2	116.9600	0.047	2	115.3927	4.556	6	115.3927	4.556	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(OH)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(OH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	115.0750	2.625	2	115.0750	6.889	2	115.3927	4.556	6	115.3927	4.556	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]O[6]HH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(OH){1|C<4>,2|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]O[6]HH)(H){1|C<3>,2|O<2>,4|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	112.1930	0.000	1	112.1930	0.000	1	115.3927	4.556	6	115.3927	4.556	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:3:2:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	116.3795	0.920	2	116.3795	0.846	2	116.3795	0.846	2	116.3795	0.846	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.9310	0.000	1	114.9310	0.000	1	115.5780	0.611	9	115.5142	0.584	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.8010	0.755	2	115.6634	0.737	7	115.5780	0.611	9	115.5142	0.584	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]CO)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	116.0084	0.665	5	115.6634	0.737	7	115.5780	0.611	9	115.5142	0.584	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(OH){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.6270	0.000	1	115.6270	0.000	1	115.5780	0.611	9	115.5142	0.584	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[6]-4:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[5]C[5]CH)(C[5]C[5]CO)(C[6]C[6]HH)(O[6]C[6])	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CH3)(OH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5]C[5]CH)(C[5]C[5]CO)(C[6]C[6]HH)(O[6]C[6]){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.9400	0.000	1	114.9400	0.000	1	114.9400	0.000	1	115.5142	0.584	10	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:3:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(COO)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	114.9820	0.000	1	114.9820	0.000	1	114.9820	0.000	1	115.7490	1.177	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:3:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-4:C[6]-4:C[5]-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH)	C[5,6](C[5]C[5]CO)(C[6]C[6]HH)2(C[5]O[5]O)	C(C[5]C[5,6]C[5]O)(CH3)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5]C[5]CO)(C[6]C[6]HH)2(C[5]O[5]O){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(CH3)(H)2	116.5160	0.000	1	116.5160	0.000	1	116.5160	0.000	1	115.7490	1.177	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	114.1556	0.626	45	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH)	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6]CH)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.7510	0.000	1	114.7510	0.000	1	114.1116	0.552	44	114.1556	0.626	45	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.0967	0.745	43	114.0967	0.555	43	114.1116	0.552	44	114.1556	0.626	45	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	114.7040	0.000	1	114.7040	0.000	1	114.7040	0.000	1	114.7040	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){1|C<3>,7|H<1>}	C(C[5]C[5,6]C[5]O)(CCH)(H)2	116.2990	0.000	1	116.2990	0.000	1	116.2990	0.000	1	114.9230	3.787	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	113.5470	0.000	1	113.5470	0.000	1	113.5470	0.000	1	114.9230	3.787	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	114.9785	0.162	2	114.9785	0.026	2	116.2715	8.667	4	116.2715	8.667	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	114.4590	0.000	1	114.4590	0.000	1	116.2715	8.667	4	116.2715	8.667	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){1|C<3>,7|H<1>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	120.6700	0.000	1	120.6700	0.000	1	116.2715	8.667	4	116.2715	8.667	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH)	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3)	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[6,6]C[5]O)(C[5]C[5]CO)(C[6]C[6]HO)(CH3){2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	115.9660	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:2:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH)	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	116.8890	0.000	1	116.8890	0.000	1	116.8890	0.000	1	116.8890	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	3:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:N-3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO){1|S<4>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H){1|N<2>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]N)(H)3	114.4795	0.837	2	114.4795	0.700	2	114.4795	0.700	2	114.4795	0.700	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-3:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]2C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]CC)(C[6]C[6]HH)(H){2|C<3>,2|O<2>,3|H<1>}	C(C[5]C[5,6]2C)(H)3	113.0400	0.000	1	113.0400	0.000	1	113.0400	0.000	1	113.3025	0.138	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH){1|C<3>,1|C<4>,4|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	113.5650	0.000	1	113.5650	0.000	1	113.5650	0.000	1	113.3025	0.138	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	3:4:4:2:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5,6]-3:C[6]-4:C[5]-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[3]C[6]H)(C[5]C[5]CC)(OH)	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[3]C[6]H)(C[5]C[5]CC)(OH){1|C<3>,2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	109.8585	0.064	2	109.8585	0.004	2	109.8585	0.004	2	109.8585	0.004	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	4:2:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[6]-4:O[5,6]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO)	C[5,6](C[6]C[6,6a]HH)(O[5,6]C[5,6])(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO){2|C<3>,3|H<1>}	C[5,6](C[6]C[6,6a]HH)(O[5,6]C[5,6])(C[5]C[5]CC)(H){2|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	4:3:2:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-3:	C[5]-4:C[5]-3:O[6]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	C[5,6](C[5]C[5,5]CC)(C[5]C[5,5]H)(O[6]C[6])2	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CH3)(CHO){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5]C[5,5]CC)(C[5]C[5,5]H)(O[6]C[6])2{1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	110.4260	0.000	1	110.4260	0.000	1	110.4260	0.000	1	110.3655	0.007	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	4:3:2:2:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-3:	C[5]-4:C[5]-3:O[6]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO)	C[5,6](C[5]C[5,6]CC)(C[5]C[5,6]H)(O[6]C[6])2	C(C[5]C[5,6]2C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]O[6]2)(CH3)(CHO){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5]C[5,6]CC)(C[5]C[5,6]H)(O[6]C[6])2{1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]2C)(H)3	110.3050	0.000	1	110.3050	0.000	1	110.3050	0.000	1	110.3655	0.007	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	4:4:2:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:O[6]-2:O[6]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO)	C[5,6](C[5]C[5]CC)(C[5]C[5]HH)(O[6]C[6])2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO){2|C<4>,4|H<1>}	C[5,6](C[5]C[5]CC)(C[5]C[5]HH)(O[6]C[6])2{2|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:3:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[3,6]-4:C[5,6]-4:C[5]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,6]C[5,6]O)(C[5]O[5]HH)(CH3)(CCH)	C[5,6](C[3,6]C[3,5,6]C[3]H)(C[5,6]C[6,6a]O[5]O)(C[5]C[5]CC)(OH)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[3,6]C[5,6]O)(C[5]O[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5,6](C[3,6]C[3,5,6]C[3]H)(C[5,6]C[6,6a]O[5]O)(C[5]C[5]CC)(OH){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	2:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	108.4150	0.000	1	109.0243	0.416	3	109.0243	0.416	3	109.0243	0.416	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	2:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	109.3290	0.525	2	109.0243	0.416	3	109.0243	0.416	3	109.0243	0.416	3	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	2:4:4:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(CCH)(H)2	112.2750	0.970	2	112.2750	0.941	2	112.2750	0.941	2	112.2750	0.941	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	2:4:4:2:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	O[5,6]-2:C[5]-4:C[6]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5,6](O[5,6]C[5,6,6])(C[5]C[5]CC)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	113.3220	0.000	1	113.3220	0.000	1	113.3220	0.000	1	113.3220	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	N[5,6]-3:Si[6]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]Si[6]H)(C[5]C[5]HH)(CH3)2	C[5,6](N[5,6]C[6,6a]C[5])(Si[6]C[5]C[6])(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]Si[6]H)(C[5]C[5]HH)(CH3)2{2|C<3>,3|C<4>}	C[5,6](N[5,6]C[6,6a]C[5])(Si[6]C[5]C[6])(C[5]C[5]CC)(H){1|N<3>,2|C<3>,2|H<1>,5|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	113.0605	4.143	2	113.0605	17.164	2	113.0605	17.164	2	113.0605	17.164	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:Cl-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3)	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6,6a]O)(Cl)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6,6a]O)(Cl){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	108.4110	0.000	1	108.4110	0.000	1	108.4110	0.000	1	110.3104	8.100	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6]C)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6]C)(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	110.3795	4.399	2	110.2317	10.863	6	110.2317	10.863	6	110.3104	8.100	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6]C)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6]C)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	110.4480	3.705	2	110.2317	10.863	6	110.2317	10.863	6	110.3104	8.100	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6]C)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6]C)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	109.8675	4.564	2	110.2317	10.863	6	110.2317	10.863	6	110.3104	8.100	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CC)(C[6]C[6]H)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CC)(C[6]C[6]H)(H){3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	111.4965	2.006	2	111.4965	4.024	2	111.4965	4.024	2	110.3104	8.100	9	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:3:1:	4:4:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:Cl-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3)	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6,6a]O)(Cl)	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[5,6](C[5,6]C[5,5,6]O)(C[5]C[5,5]CC)(C[6]C[6,6a]O)(Cl){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	110.6540	0.000	1	110.6540	0.000	1	110.6540	0.000	1	110.6540	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2{1|C<3>,2|H<1>,3|C<4>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	110.7080	3.089	2	110.7080	9.540	2	111.9533	9.422	3	111.5789	6.059	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CC)(C[6]C[6]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3){1|C<3>,4|C<4>}	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CC)(C[6]C[6]CC)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	114.4440	0.000	1	114.4440	0.000	1	111.9533	9.422	3	111.5789	6.059	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	N[5,6]-3:C[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CH3)2	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]HH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CH3)2{1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]HH)(C[5]C[5]CC)(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	111.2980	2.365	4	111.2980	5.591	4	111.2980	5.591	4	111.5789	6.059	7	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CC)(C[6]C[6]CC)(H)	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3){1|C<3>,4|C<4>}	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CC)(C[6]C[6]CC)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	112.9980	0.000	1	112.9980	0.000	1	112.9980	0.000	1	112.9980	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[6]-3:C[5]-4:C[5]-4:C[6]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HO)(CH3)2	C[5,6](C[6]C[6,6]O)(C[5]C[5]CC)(C[5]C[5]HO)(C[6]C[6]HH)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HO)(CH3)2{1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[5,6](C[6]C[6,6]O)(C[5]C[5]CC)(C[5]C[5]HO)(C[6]C[6]HH){1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.3330	2.198	2	112.3330	4.830	2	112.3330	4.830	2	112.3330	4.830	2	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:3:2:3:	4:1:1:1:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]Ru)(C[5,6]C[6]N[5]O[6])(CH3)2	C[5,6](C[5]C[5,6]CC)(N[5]C[5,6]C)(O[6]C[6,6a])(C[6]C[6]H)	C(C[5]C[5,6]2C)(H)3	C[5](C[5,6]C[5,6]C[6]Ru)(C[5,6]C[6]N[5]O[6])(CH3)2{2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5]C[5,6]CC)(N[5]C[5,6]C)(O[6]C[6,6a])(C[6]C[6]H){1|Ru<11>,1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6]2C)(H)3	111.9832	1.328	4	111.9832	1.764	4	111.9832	1.764	4	111.9832	1.764	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CH3)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CC)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CH3)2{2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CC)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.4125	0.199	2	111.4125	0.039	2	111.4125	0.039	2	108.1202	14.466	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5,6]CH)(C[6]C[6]2H)(CH3)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C[6]C)(O[6]C[6])(H)	C(C[5]C[5,6]C[5]C[6])(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5,6]CH)(C[6]C[6]2H)(CH3){2|C<3>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C[6]C)(O[6]C[6])(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]C[6])(H)3	104.8280	0.065	2	104.8280	0.004	2	104.8280	0.004	2	108.1202	14.466	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]C)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,4|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]C)(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.7602	3.001	4	111.7602	9.009	4	111.7537	12.983	6	111.7537	12.983	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]CC)(C[6]C[6]O)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<4>,1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5,5]CC)(C[6]C[6]O)(H){1|C<4>,1|O<1>,4|C<3>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.7405	6.155	2	111.7405	37.889	2	111.7537	12.983	6	111.7537	12.983	6	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CH3)2	C[5,6](C[5,5,6]C[5,6,6a]C[5]2)(C[5]C[5]CC)(C[6]C[6]H)(CH3)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CH3)2{3|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]C[5]2)(C[5]C[5]CC)(C[6]C[6]H)(CH3){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.8790	0.924	4	112.8790	0.854	4	112.8790	0.854	4	112.8790	0.854	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5,6]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,5,6]C[5,6]C)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]C[6])(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5,6]CC)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5,5,6]C[5,6]C)(H)3	110.2980	5.822	2	110.2980	33.899	2	110.2980	33.899	2	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]2H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5,6]C[6]O[5]2)(C[5]C[5,5]CC)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]2H)(CH3)2{1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5,6]C[6]O[5]2)(C[5]C[5,5]CC)(H){3|H<1>,5|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.4785	5.901	2	111.4785	34.820	2	111.4785	34.820	2	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.4095	7.299	2	111.7215	29.045	6	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.4825	5.889	2	111.7215	29.045	6	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.2725	7.506	2	111.7215	29.045	6	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CP)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CH3)2{1|P<4>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CP)(H){3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.6875	7.179	4	112.6875	51.545	4	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3)	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3){1|O<2>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H){3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	107.7430	0.000	1	107.7430	0.000	1	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5,5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(CH3)2{1|C<3>,3|C<4>,6|H<1>}	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5,5]CC)(C[6]C[6]HH)(H){1|C<3>,4|C<4>,4|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.5140	2.517	2	111.5140	6.337	2	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]O)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5,5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,5]N[5]O)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5,5]CC)(C[6]C[6]HH)(H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|N<3>,2|O<2>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.9780	3.171	2	111.9780	10.053	2	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)2	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[5,6]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.1775	1.610	2	112.1775	2.592	2	111.7742	21.187	17	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5,5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2N[5])(CH3)2	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5,5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2N[5])(CH3)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5,5]CC)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	111.5175	3.412	2	111.5175	11.640	2	111.5175	11.640	2	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)2	C[5,6](C[3,5,6]C[3,6]C[5]O[3])(C[3,6]C[3,6]O[3]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)2{1|H<1>,2|O<2>,4|C<4>}	C[5,6](C[3,5,6]C[3,6]C[5]O[3])(C[3,6]C[3,6]O[3]H)(C[5]C[5]CC)(H){3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	111.7525	0.245	2	111.7525	0.060	2	111.7525	0.060	2	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5,6](C[3,6,6]C[3,6]2C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3){3|H<1>,4|C<4>}	C[5,6](C[3,6,6]C[3,6]2C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]CC)(H){1|O<2>,5|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.8950	0.000	1	112.8950	0.000	1	112.8950	0.000	1	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.6530	0.000	1	112.6530	0.000	1	112.6530	0.000	1	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CH3)2	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CH3)2{1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6]O)(C[5]C[5]CC)(C[6]C[6]HH)(H){4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.7587	2.057	4	111.7587	4.233	4	111.7587	4.233	4	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.2165	2.338	2	112.2165	5.468	2	111.9798	5.618	13	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]CC)(C[6]C[6]CH)(H){3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	109.5060	0.000	2	109.5060	0.000	2	111.9798	5.618	13	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CO)(CH3)2	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CO)(CH3)2{3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.4435	3.843	2	111.4435	14.770	2	111.9798	5.618	13	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CC)(C[6]O[6]CH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CC)(C[6]O[6]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	113.6975	0.429	2	113.6975	0.184	2	111.9798	5.618	13	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CH3)2	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CH3)2{1|C<2>,1|S<4>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]CC)(C[6]C[6]CH)(H){1|C<4>,1|S<4>,6|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.8757	2.756	4	112.8757	7.595	4	111.9798	5.618	13	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	110.5070	0.000	1	110.5070	0.000	1	111.9798	5.618	13	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]3)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]3)(C[5]C[5]CC)(H){1|O<1>,1|O<2>,5|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	118.7915	0.572	2	118.7915	0.327	2	118.7915	0.327	2	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:N[6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)2	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]HH)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(N[6]C[6,6a]HH)(C[5]C[5]CC)(H){3|C<3>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	112.4400	1.619	2	112.4400	2.622	2	112.4400	2.622	2	112.1049	12.848	48	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3)	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H)	C(C[5]C[5,5]C[5,6]C)(OH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]H)(CHHO)(CH3){1|O<2>,4|H<1>,5|C<4>}	C[5,6](C[5,6]C[5,5,6]HH)(C[5]C[5,5]CC)(C[6]C[6]CO)(H){3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5,6]C)(OH)(H)2	116.3480	0.000	1	116.3480	0.000	1	116.3480	0.000	1	113.1918	11.714	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[3,6,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5,6](C[3,6,6]C[3,6]2C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3){3|H<1>,4|C<4>}	C[5,6](C[3,6,6]C[3,6]2C[6])(C[5,6]C[5]C[6]H)(C[5]C[5]CC)(H){1|O<2>,5|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	117.4730	0.000	1	117.4730	0.000	1	117.4730	0.000	1	113.1918	11.714	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	113.1918	11.714	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[6,6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]3)(C[5]C[5]CC)(H)	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6,6]C[6]3)(C[5]C[5]CC)(H){1|O<1>,1|O<2>,5|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	110.8200	0.243	2	110.8200	0.059	2	110.8200	0.059	2	113.1918	11.714	5	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:B[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(C[5]C[5,6]C[5]C)(B[5]O[5]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	C(C[5]C[5,6]C[5]C)(B[5]O[5]2)(H)2	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]CC)(C[6]C[6]CH)(H)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[5]C[5]CC)(C[6]C[6]CH)(H){3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	112.8520	0.000	2	112.8520	0.000	2	113.0880	0.317	4	113.0880	0.317	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CC)(C[6]O[6]CH)(H)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CC)(C[6]O[6]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	113.3240	0.854	2	113.3240	0.730	2	113.0880	0.317	4	113.0880	0.317	4	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.6528	0.180	6	112.5110	0.168	8	112.4774	0.136	10	112.2015	0.960	11	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2{1|O<1>,2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH){1|C<4>,1|N<4>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.0855	0.729	2	112.5110	0.168	8	112.4774	0.136	10	112.2015	0.960	11	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH)	C(C[5]C[5,5]C[5,6]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]O)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5,5]C[5,6]C)(H)3	112.3430	0.040	2	112.3430	0.002	2	112.4774	0.136	10	112.2015	0.960	11	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CC)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	109.4420	0.000	1	109.4420	0.000	1	109.4420	0.000	1	112.2015	0.960	11	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:2:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CC)(C[6]C[6]HH)(OH)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CC)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	112.9510	0.000	1	112.9510	0.000	1	112.9510	0.000	1	112.9510	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5,6]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]2C)(C[6]C[6]HH)(CH3)	C(C[5]C[5,6]C[5]2)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]2C)(C[6]C[6]HH)(CH3){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(C[5]C[5,6]C[5]2)(H)3	113.5220	0.000	1	113.5220	0.000	1	113.5220	0.000	1	113.5220	0.000	1	115.7154	11.244	1560	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:1:	2:4:1:1:	4:1:1:1:	O[5]-2:C[5]-4:C-4:H-1:	O[5]-2:C[5]-4:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](O[5]C[5,5,6])(C[5]O[5]HH)(CClHH)(H)	C[5](O[5]C[5,5,6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](O[5]C[5,5,6])(C[5]O[5]HH)(CClHH)(H){1|C<3>,1|C<4>}	C[5](O[5]C[5,5,6])(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(Cl)(H)2	114.3627	0.638	3	114.3627	0.407	3	114.3627	0.407	3	114.3627	0.407	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:1:	2:4:4:1:	4:1:1:1:	O[5]-2:C[5]-4:C-4:H-1:	O[5]-2:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]P[3x5,6])(C[5]O[5]CH)(CH3)(H)	C[5](O[5]P[3x5,6])(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](O[5]P[3x5,6])(C[5]O[5]CH)(CH3)(H){1|C<4>,2|O<2>}	C[5](O[5]P[3x5,6])(C[5]O[5]CH)(CH3)(H){1|C<4>,2|O<2>}	C(C[5]C[5]O[5]H)(H)3	115.5205	0.555	2	115.5205	0.308	2	115.5205	0.308	2	115.5205	0.308	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:4:	2:4:4:4:	4:1:1:1:	O[5]-2:C[5]-4:C-4:C-4:	O[5]-2:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2{1|C<3>,1|N<3>}	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2{1|C<3>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.9760	1.174	8	114.0378	0.824	16	114.3298	2.306	24	114.3298	2.306	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:4:	2:4:4:4:	4:1:1:1:	O[5]-2:C[5]-4:C-4:C-4:	O[5]-2:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2{1|N<3>,1|N<4>}	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2{1|N<3>,1|N<4>}	C(C[5]C[5]O[5]C)(H)3	114.1090	0.735	4	114.0378	0.824	16	114.3298	2.306	24	114.3298	2.306	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:4:	2:4:4:4:	4:1:1:1:	O[5]-2:C[5]-4:C-4:C-4:	O[5]-2:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2{2|N<3>}	C[5](O[5]B[5,5a])(C[5]O[5]CC)(CH3)2{2|N<3>}	C(C[5]C[5]O[5]C)(H)3	114.0902	0.586	4	114.0378	0.824	16	114.3298	2.306	24	114.3298	2.306	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:4:	2:4:4:4:	4:1:1:1:	O[5]-2:C[5]-4:C-4:C-4:	O[5]-2:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2{1|C<4>,2|O<2>}	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2{1|C<4>,2|O<2>}	C(C[5]C[5]O[5]C)(H)3	115.2528	0.556	4	114.9137	5.229	8	114.3298	2.306	24	114.3298	2.306	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	2:4:4:4:	2:4:4:4:	4:1:1:1:	O[5]-2:C[5]-4:C-4:C-4:	O[5]-2:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2{3|O<2>}	C[5](O[5]P[3x5,6])(C[5]O[5]CC)(CH3)2{3|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.5747	3.404	4	114.9137	5.229	8	114.3298	2.306	24	114.3298	2.306	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	3:3:4:1:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(H)	C(C[5]C[5,6a]2C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2H)(CCHH){2|H<1>,8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(H){2|H<1>,8|C<3>}	C(C[5]C[5,6a]2C[5])(CCHH)(H)2	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	3:3:4:4:	4:4:1:1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(CCHH)	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(CCHH){2|H<1>,8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(CCHH){2|H<1>,8|C<3>}	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	109.6845	0.452	2	109.6845	0.204	2	109.6845	0.204	2	109.6845	0.204	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:2:1:1:	4:1:1:1:	N[5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:N[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]N[5]HH)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]N[5])(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]N[5]HH)(CH3){2|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]N[5])(H)2{3|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:2:1:1:	4:4:1:1:	N[5,6]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]O[5]HH)(CCHH)	C[5](C[5]N[5,6]C[6a]C)(O[5]C[5,6])(H)2	C(C[5]N[5,6]C[6a]C[5])(CHHO)(H)2	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]O[5]HH)(CCHH){1|O<2>,2|H<1>,2|O<1>,4|C<3>}	C[5](C[5]N[5,6]C[6a]C)(O[5]C[5,6])(H)2{1|S<4>,4|C<3>}	C(C[5]N[5,6]C[6a]C[5])(CHHO)(H)2	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(CH3)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	C(C[5]C[5,6a]C[5a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	C(C[5]C[5,6a]C[5a]C[5])(H)3	110.1980	0.638	2	110.1980	0.407	2	110.1980	0.407	2	111.4787	5.124	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:N[5a]-3:C[5]-4:C-4:	C[5]-4:N[5a]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5a]N[5]H)(CH3)	C[5](C[5]C[5,6a]N[5a]C)(N[5a]C[5a]N[5a])(N[5]C[5,6a]C)(H)	C(C[5]C[5,6a]N[5a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5a]N[5]H)(CH3){2|H<1>,2|N<2>,5|C<3>}	C[5](C[5]C[5,6a]N[5a]C)(N[5a]C[5a]N[5a])(N[5]C[5,6a]C)(H){1|H<1>,2|N<2>,4|C<3>}	C(C[5]C[5,6a]N[5a]C[5])(H)3	114.0400	0.000	1	114.0400	0.000	1	114.0400	0.000	1	111.4787	5.124	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CH3)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CH3)(H){1|N<3>,3|C<3>}	C(C[5]C[6a]C[5]2)(H)3	110.5120	0.000	1	110.5120	0.000	1	110.5120	0.000	1	110.5120	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2	C(C[5]C[5,5a]C[5a]C[5])(H)3	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|S<4>,2|C<4>,4|C<3>}	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5a]C[5])(H)3	111.3980	0.000	1	110.6677	0.419	3	110.6677	0.419	3	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2	C(C[5]C[5,5a]C[5a]C[5])(H)3	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5a]C[5])(H)3	110.1640	0.000	1	110.6677	0.419	3	110.6677	0.419	3	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2	C(C[5]C[5,5a]C[5a]C[5])(H)3	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5a]C[5])(H)3	110.4410	0.000	1	110.6677	0.419	3	110.6677	0.419	3	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CF3)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[6a]H)(H)2	C(C[5]C[5,6a]C[6a]C[5])(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CF3){1|C<4>,3|H<1>,5|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[6a]H)(H)2{6|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(F)3	107.3425	0.568	2	110.0390	1.111	23	110.0390	1.111	23	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CF3)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[6a]H)(H)2	C(C[5]C[5,6a]C[6a]C[5])(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CF3){4|H<1>,5|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[6a]H)(H)2{6|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(F)3	110.2958	0.640	21	110.0390	1.111	23	110.0390	1.111	23	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]C[6a]C)(H)2	C(C[5]C[5,6a]C[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){3|H<1>,6|C<3>}	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]C[6a]C)(H)2{8|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(H)3	111.2940	0.000	1	111.2940	0.000	1	111.0465	0.652	6	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){2|Br<1>,1|H<1>,2|C<4>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(H)3	109.5320	0.000	1	110.9970	0.796	5	111.0465	0.652	6	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(H)3	111.3632	0.409	4	110.9970	0.796	5	111.0465	0.652	6	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:N[5]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]N[5a])(N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5]C[5a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5a]C[5]N[5])(H)3	C[5](C[5a]C[5a]N[5a])(N[5]C[6a]C[5])(C[5]C[5]HH)(CH3){1|O<1>,3|H<1>,5|C<3>}	C[5](C[5]C[5a]N[5]C)(C[5]C[5]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5a]C[5]N[5])(H)3	111.9560	0.000	1	111.9560	0.000	1	111.9560	0.000	1	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[3,5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]FF)(CF3)	C[5](C[5]N[3,5]C[6a]C)(C[5]C[3,5]FF)(F)2	C(C[5]N[3,5]C[6a]C[5])(F)3	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]FF)(CF3){1|C<4>,2|H<1>,3|C<3>,3|F<1>}	C[5](C[5]N[3,5]C[6a]C)(C[5]C[3,5]FF)(F)2{1|C<4>,1|F<1>,2|C<3>}	C(C[5]N[3,5]C[6a]C[5])(F)3	110.2520	0.000	1	110.2520	0.000	1	110.2520	0.000	1	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]N[5,5]C[6a]C)(C[5]N[5,5]C[6a]H)(H)2	C(C[5]N[5,5]C[6a]C[5])(H)3	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[5]N[5,5]C[6a]C)(C[5]N[5,5]C[6a]H)(H)2{1|C<4>,5|C<3>}	C(C[5]N[5,5]C[6a]C[5])(H)3	112.6490	0.000	1	112.6490	0.000	1	112.6490	0.000	1	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5a]N[5a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]N[5,6]C[5a]C)(C[5]C[5,6]HH)(H)2	C(C[5]N[5,6]C[5a]C[5])(H)3	C[5](N[5,6]C[5,6]C[6])(C[5a]N[5a]2)(C[5]C[5]HH)(CH3){1|N<3>,3|C<3>,5|H<1>}	C[5](C[5]N[5,6]C[5a]C)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<2>,2|N<3>}	C(C[5]N[5,6]C[5a]C[5])(H)3	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	110.4572	1.307	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:3:4:4:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C[5](C[5]N[5,5]C[6a]C)(C[5]N[5,5]C[6a]H)(H)2	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5]N[5,5]C[6a]C)(C[5]N[5,5]C[6a]H)(H)2{1|C<4>,5|C<3>}	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	113.7320	0.000	1	113.7320	0.000	1	113.7320	0.000	1	113.7320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:2:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]N[6a])(C[5]O[5]HH)(N[5]C[5])(CH3)	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]N[6a])(C[5]O[5]HH)(N[5]C[5])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<2>}	C(C[5]C[6a]C[5]N[5])(H)3	112.7760	0.000	1	112.7760	0.000	1	112.7760	0.000	1	112.7760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:2:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:N[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(CHHN)	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(CHHN){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2{1|C<4>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	113.1830	0.791	2	113.1830	0.625	2	111.9348	2.961	4	111.9348	2.961	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:2:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:N[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(CHHN)	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(CHHN){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2{1|C<4>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	111.6930	0.000	1	110.6865	2.026	2	111.9348	2.961	4	111.9348	2.961	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:2:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:N[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(CHHN)	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(CHHN){2|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(H)2{3|C<3>}	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	109.6800	0.000	1	110.6865	2.026	2	111.9348	2.961	4	111.9348	2.961	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:2:3:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(CF3)	C[5](C[5]C[6a]O[5]C)(N[5]C[5])(COO)(H)	C(C[5]C[6a]C[5]O[5])(F)3	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(CF3){1|Br<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]O[5]C)(N[5]C[5])(COO)(H){1|H<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(F)3	110.1210	0.000	1	110.1210	0.000	1	110.1210	0.000	1	110.1210	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CF3)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]O)(H)2	C(C[5]C[6a]C[5]O[5])(F)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CF3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]O)(H)2{3|C<3>}	C(C[5]C[6a]C[5]O[5])(F)3	110.5210	0.000	1	110.5210	0.000	1	110.5210	0.000	1	112.6557	2.911	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CH3){2|H<1>,4|C<3>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(H)2{3|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	112.0400	0.000	1	112.0400	0.000	1	112.9955	1.826	2	112.6557	2.911	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]N[5])(CH3)	C[5](C[5]C[6a]O[5]C)(C[5]N[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]N[5])(CH3){2|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]C)(C[5]N[5]C)(H)2{2|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	113.9510	0.000	1	113.9510	0.000	1	112.9955	1.826	2	112.6557	2.911	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(O[5]P[5])(CHHI)	C[5](C[5]C[6a]O[5]C)(N[5]P[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(H)2(I)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(O[5]P[5])(CHHI){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]O[5]C)(N[5]P[5]C)(H)2{1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(H)2(I)	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	112.6557	2.911	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(O[5]C[5])(CCHH)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(CFFH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(O[5]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]O[5]C)(N[5]C[5]C)(H)2{1|N<2>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(CFFH)(H)2	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:3:1:	4:1:1:1:	C[5a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]S[5a])(C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5](C[5]C[5a]O[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	C(C[5]C[5a]C[5]O[5])(H)3	C[5](C[5a]C[5a]S[5a])(C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|S<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5a]O[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|S<1>,1|S<2>,2|H<1>,3|C<3>}	C(C[5]C[5a]C[5]O[5])(H)3	115.7980	0.000	1	115.7980	0.000	1	115.7980	0.000	1	115.7980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:3:4:3:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(O[5]C[5])(CH3)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(O[5]C[5])(CH3){1|S<1>,2|C<3>,3|H<1>}	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO){1|S<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:F-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]FH)(O[5]C[5])(CH3)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(F)(H)	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]FH)(O[5]C[5])(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(F)(H){1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	114.6640	0.000	1	114.6640	0.000	1	114.6640	0.000	1	114.2920	4.321	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CBrHH)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CBrHH){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(Br)(H)2	116.9700	0.000	1	116.9700	0.000	1	116.9700	0.000	1	114.2920	4.321	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CF3)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(F)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CF3){1|N<3>,3|C<3>,3|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2{3|C<3>}	C(C[5]C[6a]C[5]O[5])(F)3	111.0050	0.000	1	111.0050	0.000	1	111.0050	0.000	1	114.2920	4.321	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(H)2{1|O<1>,4|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	113.6175	0.251	2	113.6175	0.063	2	113.6175	0.063	2	114.2920	4.321	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,6a]C[5])(C[5]C[5]HH)(O[5]N[5])(CH3)	C[5](C[5]N[5]O[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]O[5])(H)3	C[5](N[5]C[5,6a]C[5])(C[5]C[5]HH)(O[5]N[5])(CH3){1|O<1>,3|C<3>,3|C<4>}	C[5](C[5]N[5]O[5]C)(C[5]N[5]CC)(H)2{3|C<3>}	C(C[5]C[5]N[5]O[5])(H)3	115.8780	0.000	1	115.8780	0.000	1	115.8780	0.000	1	114.2920	4.321	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:2:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Se-2:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH){1|C<4>,1|F<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	109.9630	0.000	1	109.9630	0.000	1	111.5455	5.009	2	111.4827	2.516	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:2:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Se-2:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	113.1280	0.000	1	113.1280	0.000	1	111.5455	5.009	2	111.4827	2.516	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:2:1:1:	N[6a]-3:C[5]-4:S[5]-2:C-4:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(CHHO)	C[5](C[5]N[6a]S[5]C)(C[5]C[5]HH)(F)2	C(C[5]N[6a]C[5]S[5])(OH)(H)2	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(CHHO){1|C<3>,1|N<2>,1|O<1>,5|H<1>}	C[5](C[5]N[6a]S[5]C)(C[5]C[5]HH)(F)2{2|C<3>,2|H<1>}	C(C[5]N[6a]C[5]S[5])(OH)(H)2	111.3570	0.000	1	111.3570	0.000	1	111.3570	0.000	1	111.4827	2.516	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:2:2:1:	C[5a]-3:C[5]-4:N[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5])(CHOO)	C[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5a]C[5]N[5])(OC)2(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5])(CHOO){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)(H)2{1|N<3>,2|C<3>}	C(C[5]C[5a]C[5]N[5])(OC)2(H)	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CHHN)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CHHN){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(CC[5a]HH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<1>,3|C<3>,3|H<1>}	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]O[5]C)(H)2{1|O<1>,4|C<3>}	C(C[5]C[6a]C[5]O[5])(CC[5a]HH)(H)2	113.9060	0.000	1	113.9060	0.000	1	113.9060	0.000	1	113.0885	1.337	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6]HH)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(C[6]C[6]2H)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(C[6]C[6]2H)(H)2	112.2710	0.000	1	112.2710	0.000	1	112.2710	0.000	1	113.0885	1.337	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:2:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(O[5]C[5])(CCHH)	C[5](C[5]C[5,6a]O[5]C)(C[5]O[5]HH)(O[5]C[5])(H)	C(C[5]C[5,6a]C[5]O[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]O[5]C)(C[5]O[5]HH)(O[5]C[5])(H){2|C<4>,3|C<3>}	C(C[5]C[5,6a]C[5]O[5])(CH3)(H)2	114.1060	0.000	1	114.1060	0.000	1	114.1060	0.000	1	114.1060	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:3:1:	4:1:1:1:	C[6a]-3:C[5]-4:S[5]-2:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CF3)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]HO)(CC[6a]O)(H)	C(C[5]C[6a]C[5]S[5])(F)3	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CF3){1|O<2>,2|C<3>,5|H<1>}	C[5](C[5]C[6a]S[5]C)(C[5]C[5]HO)(CC[6a]O)(H){2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]S[5])(F)3	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:2:4:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(CH3)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:3:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	112.5970	0.000	1	112.5970	0.000	1	112.5970	0.000	1	112.5970	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:4:	3:4:1:1:	C[5]-3:C[5]-4:C[5]-3:C-4:	C[5]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]2C)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5]C[6a]N[5])(C[5]C[5]2C)(C[5]N[5]O)(CC[6a]HH)	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[6a]N[5])(C[5]C[5]2C)(C[5]N[5]O)(CC[6a]HH){1|N<2>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]N[5])(C[5]C[5]2C)(C[5]N[5]O)(CC[6a]HH){1|N<2>,1|N<3>,1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	112.8395	0.896	2	112.8395	0.803	2	112.8395	0.803	2	112.8395	0.803	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:4:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CC[6a]HH)	C(C[5]C[5,6a]C[5]2)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]H)(CH3){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<2>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(H)3	110.7280	0.000	1	110.7280	0.000	1	110.7280	0.000	1	110.7280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:4:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(C[5]C[5,6a]C[5]2)(COO)(H)2	111.3730	0.837	4	111.3730	0.701	4	111.3730	0.701	4	111.0298	1.114	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:4:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]H)(CH3)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]H)(CH3){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	109.6570	0.000	1	109.6570	0.000	1	109.6570	0.000	1	111.0298	1.114	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:4:	4:4:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5,6a]C[5]2)(CCHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(CCHN)(H)2	111.9825	0.648	2	111.9825	0.420	2	112.5857	1.302	3	112.5857	1.302	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	3:4:3:4:	4:4:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C(C[5]C[5,6a]C[5]2)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(CH3)(H)2	113.7920	0.000	1	113.7920	0.000	1	112.5857	1.302	3	112.5857	1.302	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:2:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]S[5]H)(CH3)	C[5](C[5]C[6a]N[5]C)(O[5]S[5])(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]S[5]H)(CH3){2|C<3>,2|H<1>,2|O<1>}	C[5](C[5]C[6a]N[5]C)(O[5]S[5])(H)2{1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[6a]C[5]N[5])(H)3	111.5870	0.000	1	111.5870	0.000	1	111.5870	0.000	1	111.5870	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:2:3:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]O[5]HN)(C[5]C[5]H)(CF3)	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(NCC)(H)	C(C[5]C[6a]C[5]2)(F)3	C[5](C[6a]C[6a]2)(C[5]O[5]HN)(C[5]C[5]H)(CF3){2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(NCC)(H){1|H<1>,3|C<3>}	C(C[5]C[6a]C[5]2)(F)3	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:2:4:1:	4:1:1:1:	N[5]-3:C[5]-4:C-3:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3){1|O<1>,2|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(CCCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	111.9950	0.000	1	111.9950	0.000	1	111.9950	0.000	1	111.9950	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-3:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]O)(CH3){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.7590	0.000	1	110.7590	0.000	1	110.7590	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[5]H)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>,2|S<2>}	C[5](C[5]C[5a]C[5]C)(C[5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5a]C[5]2)(H)3	109.4450	0.000	1	109.4450	0.000	1	109.4450	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	112.4890	0.000	1	111.8460	0.384	8	111.8460	0.384	8	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CH3){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2{1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	111.1370	0.000	1	111.8460	0.384	8	111.8460	0.384	8	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	111.8570	0.596	6	111.8460	0.384	8	111.8460	0.384	8	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(CH3)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)(CH3){1|S<4>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(H)2{2|H<1>,3|C<3>}	C(C[5]C[6a]C[5]2)(H)3	109.3070	0.000	1	109.3070	0.000	1	109.3070	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CH3)	C[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CH3){2|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(H)2{1|S<4>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CHHI)	C[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(H)2	C(C[5]C[6a]C[5]N[5])(H)2(I)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CHHI){2|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(H)2{1|S<4>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(H)2(I)	112.3330	0.000	1	112.3330	0.000	1	112.3330	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]H)(CF3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(H)2	C(C[5]C[6a]C[5]N[5])(F)3	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]H)(CF3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(F)3	110.0920	0.000	1	110.0920	0.000	1	110.0920	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(H)2{1|S<3>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]N[5])(H)3	109.0865	0.127	2	109.0865	0.016	2	109.0865	0.016	2	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CHHI)	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(H)2	C(C[5]C[6a]C[5]N[5])(H)2(I)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CHHI){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(H)2{1|O<1>,1|S<4>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(H)2(I)	110.9050	0.000	1	110.9050	0.000	1	110.9050	0.000	1	110.9944	1.483	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:2:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:C-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(CH3)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(CN)(H)	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(CH3){1|O<2>,3|C<3>,3|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(CN)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]N[5])(H)3	107.3200	0.000	2	107.3200	0.000	2	107.3200	0.000	2	107.3200	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:3:2:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C[5]-3:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2O)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)2(OH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2O)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)2(OH){1|N<3>,1|O<1>,4|C<3>}	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:3:3:	4:1:1:1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-4:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(C[6a]C[6a]2)(CH3)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CHN)	C(C[5]C[5,6a]C[6a]C[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(C[6a]C[6a]2)(CH3){1|C<4>,3|H<1>,6|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CHN){2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[6a]C[5])(H)3	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:3:4:4:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)2{1|C<4>,1|N<3>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	114.0930	0.000	1	114.0930	0.000	1	114.0930	0.000	1	114.0930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,5]HH)(C[5]N[5,5]O)(CH3)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5a]C[5]C)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,5]HH)(C[5]N[5,5]O)(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5a]C[5]C)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5a]C[5]2)(H)3	111.4800	0.000	1	111.4800	0.000	1	111.4800	0.000	1	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|N<3>,3|C<3>,4|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,3|C<3>}	C(C[5]C[5a]C[5]2)(H)3	113.5760	0.000	1	113.5760	0.000	1	112.2876	1.283	5	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]2C[5])(C[5]C[5a]C[5]C)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|H<1>,1|O<1>,2|S<2>,3|C<3>}	C[5](C[5]C[5a]2C[5])(C[5]C[5a]C[5]C)(H)2{1|S<2>,2|O<1>,5|C<3>}	C(C[5]C[5a]C[5]2)(H)3	113.3210	0.000	1	113.3210	0.000	1	112.2876	1.283	5	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5a]C[5]2)(H)3	111.1960	0.055	2	111.5137	0.304	3	112.2876	1.283	5	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5a]C[5]2)(H)3	112.1490	0.000	1	111.5137	0.304	3	112.2876	1.283	5	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]N)(CClHH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(Cl)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]N)(CClHH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|N<2>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(Cl)(H)2	109.7865	1.570	2	109.7865	2.466	2	109.7865	2.466	2	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]B)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]B)(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2{1|B<4>,3|C<3>}	C(C[5]C[6a]C[5]2)(H)3	111.8240	0.000	1	111.8240	0.000	1	112.5010	0.397	3	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]C)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]HH)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]C)(CH3){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]HH)(H)2{3|C<3>}	C(C[5]C[6a]C[5]2)(H)3	113.0710	0.000	1	113.0710	0.000	1	112.5010	0.397	3	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]C)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)(CH3){2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]C)(H)2{1|O<1>,4|C<3>}	C(C[5]C[6a]C[5]2)(H)3	112.6080	0.000	1	112.6080	0.000	1	112.5010	0.397	3	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(N[5]C[5]S)(CH3)	C[5](C[5]C[6a]C[5]O)(C[5]C[6a]N[5]C)(F)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(N[5]C[5]S)(CH3){1|O<2>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]O)(C[5]C[6a]N[5]C)(F)2{1|S<4>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]N[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2{1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]N[5])(Br)(H)2	110.5520	0.000	1	110.5520	0.000	1	110.5520	0.000	1	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]N[5]C)(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){1|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]N[5]C)(H)2{2|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	111.1470	0.000	1	111.1470	0.000	1	112.3874	3.652	10	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){2|C<3>,6|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2{2|H<1>,3|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	110.0703	0.095	3	110.0703	0.009	3	112.3874	3.652	10	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(CH3)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(CH3){1|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,3|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	113.7527	0.897	6	113.7527	0.804	6	112.3874	3.652	10	111.9593	2.632	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:3:3:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)	C[5](C[5]C[5a]C[5]C)(C[5]O[5]HH)(H)2	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]O[5]HH)(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	114.9040	0.774	2	115.8050	2.735	3	115.8050	2.735	3	115.8050	2.735	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:3:3:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)	C[5](C[5]C[5a]C[5]C)(C[5]O[5]HH)(H)2	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH){2|C<3>,3|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]O[5]HH)(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	117.6070	0.000	1	115.8050	2.735	3	115.8050	2.735	3	115.8050	2.735	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:3:4:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CBrCH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CBrCH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	115.8530	0.000	1	115.8530	0.000	1	115.8530	0.000	1	113.0316	4.801	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CCHH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(CCCH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CCHH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(CCCH)(H)2	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	113.0316	4.801	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CHHS)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CHHS){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	114.4820	0.000	1	114.4820	0.000	1	114.4820	0.000	1	113.0316	4.801	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2{1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	110.8010	0.000	1	110.8010	0.000	1	110.8010	0.000	1	113.0316	4.801	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[6a]C[5]N[5])(CF3)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]CC)(H)2{2|H<1>,3|C<3>}	C(C[5]C[6a]C[5]N[5])(CF3)(H)2	111.6265	1.016	2	111.6265	1.032	2	111.6265	1.032	2	113.0316	4.801	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CHHN)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]N[5])(NH3)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CHHN){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(NH3)(H)2	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	113.0316	4.801	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:2:1:	4:1:1:1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:S-2:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC)(H)	C(C[5]C[6a]C[5]N[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]N[5])(Br)(H)2	113.5280	0.000	1	113.5280	0.000	1	113.5280	0.000	1	113.5280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	C(C[5]C[5a]C[5]2)(H)3	111.9590	0.000	1	111.9590	0.000	1	112.3053	0.141	3	112.3053	0.141	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:3:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|C<4>,3|H<1>,5|C<3>}	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C(C[5]C[5a]C[5]2)(H)3	112.4785	0.319	2	112.4785	0.102	2	112.3053	0.141	3	112.3053	0.141	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,3|H<1>,5|C<3>}	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]C[5]C)(H){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	111.5100	0.000	1	111.5100	0.000	1	112.1560	6.618	3	112.1560	6.618	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	109.9680	0.000	1	112.4790	12.610	2	112.1560	6.618	3	112.1560	6.618	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H){1|N<3>,2|O<1>,3|C<3>}	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	114.9900	0.000	1	112.4790	12.610	2	112.1560	6.618	3	112.1560	6.618	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:3:4:	4:4:3:4:	4:1:1:1:	C[5,5a]-3:C[5]-4:C[6a]-3:C-4:	C[5,5]-4:C[5]-4:C[6a]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5,5]C[6a]C)(C[6a]C[6a]2)(CH3)	C[5](C[5,5]N[5,5a]C[5]N[5])(C[5]C[5,5a]C[6a]C)(C[6a]C[6a]2)(CH3)	C(C[5]C[5,5a]C[6a]C[5])(H)3	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5,5]C[6a]C)(C[6a]C[6a]2)(CH3){1|C<4>,1|N<3>,3|H<1>,6|C<3>}	C[5](C[5,5]N[5,5a]C[5]N[5])(C[5]C[5,5a]C[6a]C)(C[6a]C[6a]2)(CH3){5|H<1>,8|C<3>}	C(C[5]C[5,5a]C[6a]C[5])(H)3	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)(H){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|C<4>,3|C<3>}	C(C[5]C[5]2H)(H)3	109.8474	0.832	8	110.0521	0.827	15	110.2309	0.979	17	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)(H){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	110.1475	1.021	6	110.0521	0.827	15	110.2309	0.979	17	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	111.1170	0.000	1	110.0521	0.827	15	110.2309	0.979	17	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[6])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]C[6])(C[5]C[5,6a]HH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	111.5720	0.096	2	111.5720	0.009	2	110.2309	0.979	17	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C)(C[5]N[5]HH)(CH3)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]C)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]CH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5]2H)(H)3	113.8440	0.000	1	113.8440	0.000	1	113.7860	0.007	2	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C)(C[5]N[5]HH)(CH3)(H)	C[5](N[5]C[5,6]S)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]C)(C[5]N[5]HH)(CH3)(H){1|S<4>,2|C<4>}	C[5](N[5]C[5,6]S)(C[5]C[5]CH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]2H)(H)3	113.7280	0.000	1	113.7280	0.000	1	113.7860	0.007	2	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	N[5,6a]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]N[5,6a]CH)(H)2	C(C[5]N[5,6a]C[5]H)(H)3	C[5](N[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]N[5,6a]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]N[5,6a]C[5]H)(H)3	111.7160	0.000	1	111.7160	0.000	1	111.7160	0.000	1	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CH3)(H){1|N<2>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.0875	0.040	2	113.3103	0.150	3	113.3103	0.150	3	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CH3)(H){2|C<3>,2|N<2>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.7560	0.000	1	113.3103	0.150	3	113.3103	0.150	3	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CH3)(H){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|O<1>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.1903	1.053	3	113.1903	1.109	3	113.1903	1.109	3	111.2583	2.918	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:3:4:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]CH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]CH)(H){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|O<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	113.9590	0.000	1	113.9590	0.000	1	113.9590	0.000	1	113.9590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:B-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H){1|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	117.4820	0.000	1	118.1990	1.028	2	118.1990	1.028	2	118.1990	1.028	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:B-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H){1|Li<7>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Li<7>,3|C<3>}	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	118.9160	0.000	1	118.1990	1.028	2	118.1990	1.028	2	118.1990	1.028	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[4]C[5])(C[5]N[5]HH)(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[4]C[5])(C[5]N[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|O<1>,3|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.2400	0.286	2	115.2400	0.082	2	115.2400	0.082	2	115.2400	0.082	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:4:4:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H){1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(CH3)3	112.4608	1.084	4	112.8448	1.619	5	112.8448	1.619	5	112.7878	2.588	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:4:4:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(CH3)3	114.3810	0.000	1	112.8448	1.619	5	112.8448	1.619	5	112.7878	2.588	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:4:4:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](N[5]Si[3,5]C)(C[5]N[5]HH)(CC3)(H)	C[5](N[5]Si[3,5]C)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]Si[3,5]C)(C[5]N[5]HH)(CC3)(H){1|Si<4>,1|C<4>,1|N<3>}	C[5](N[5]Si[3,5]C)(C[5]N[5]CH)(H)2{1|Si<4>,1|C<4>,1|N<3>}	C(C[5]C[5]N[5]H)(CH3)3	114.0555	0.670	2	114.0555	0.448	2	112.6927	5.796	3	112.7878	2.588	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:1:1:	4:4:4:4:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](N[5]Si[5,5]C)(C[5]N[5]HH)(CC3)(H)	C[5](N[5]Si[5,5]C)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]Si[5,5]C)(C[5]N[5]HH)(CC3)(H){1|C<4>,2|N<3>}	C[5](N[5]Si[5,5]C)(C[5]N[5]CH)(H)2{1|C<4>,2|N<3>}	C(C[5]C[5]N[5]H)(CH3)3	109.9670	0.000	1	109.9670	0.000	1	112.6927	5.796	3	112.7878	2.588	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3)(H){4|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	112.3160	0.000	1	112.3160	0.000	1	112.3160	0.000	1	113.2315	8.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]CH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	113.2315	8.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H){1|Ru<6>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H){1|Ru<6>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	116.8005	0.977	2	116.8005	0.954	2	114.2638	8.910	4	113.2315	8.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]Si[3,3,5]C)(C[5]N[5]CH)(CH3)(H)	C[5](N[5]Si[3,3,5]C)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]Si[3,3,5]C)(C[5]N[5]CH)(CH3)(H){1|Si<5>,1|C<4>,2|O<2>}	C[5](N[5]Si[3,3,5]C)(C[5]N[5]CH)(CH3)(H){1|Si<5>,1|C<4>,2|O<2>}	C(C[5]C[5]N[5]H)(H)3	111.7270	0.191	2	111.7270	0.036	2	114.2638	8.910	4	113.2315	8.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	114.8610	0.000	1	114.8610	0.000	1	115.1442	8.343	4	115.1442	8.343	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H)	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	119.1370	0.000	1	119.1370	0.000	1	115.1442	8.343	4	115.1442	8.343	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.2895	1.459	2	113.2895	2.128	2	115.1442	8.343	4	115.1442	8.343	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:1:	4:4:4:2:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:C-2:	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(H)	C(C[5]C[5,6a]C[5]H)(CH3)2(CN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(CC3)(H){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(H){1|C<4>,2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5]H)(CH3)2(CN)	113.3340	0.557	2	113.3340	0.310	2	113.3340	0.310	2	113.3340	0.310	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:4:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CH3)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CH3)(H){3|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{3|C<3>}	C(C[5]C[5]N[5]H)(H)3	115.3560	0.000	1	115.3560	0.000	1	115.3560	0.000	1	115.3560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	3:4:4:4:	4:2:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O-2:C-4:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCHO)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C(C[5]C[5]N[5]H)(ON[6])(CHHO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCHO)(H){3|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{3|C<3>}	C(C[5]C[5]N[5]H)(ON[6])(CHHO)(H)	120.6690	0.000	1	120.6690	0.000	1	120.6690	0.000	1	120.6690	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	113.1380	0.000	1	113.0050	0.799	4	113.0050	0.799	4	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	114.2180	0.000	1	113.0050	0.799	4	113.0050	0.799	4	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	112.3320	0.051	2	113.0050	0.799	4	113.0050	0.799	4	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]2)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]2)(C[5]O[5]HH)(CH3)(H){3|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	112.4880	0.000	1	112.4880	0.000	1	112.1506	0.668	7	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5]O[5]HH)(CH3)(H){3|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	111.9915	0.206	2	111.9915	0.042	2	112.1506	0.668	7	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	112.5340	0.998	3	112.1457	1.267	4	112.1506	0.668	7	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)(H){3|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	110.9810	0.000	1	112.1457	1.267	4	112.1506	0.668	7	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]S[5])(C[5]O[5]HH)(CH3)(H)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]S[5])(C[5]O[5]HH)(CH3)(H){1|C<4>,2|C<3>,2|O<1>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2{1|C<3>,1|C<4>,1|S<4>}	C(C[5]N[5,5]C[5]H)(H)3	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	112.6098	1.016	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:2:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]C)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6]C)(C[5]O[5]HH)(CHHO)(H){2|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5,6])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]2H)(OH)(H)2	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:F-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]FH)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(F)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]FH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(F)(H)	113.4890	0.000	1	113.4890	0.000	1	113.4890	0.000	1	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	113.3475	0.078	2	113.3475	0.006	2	113.3475	0.006	2	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(H)2	113.2880	1.734	2	113.2880	3.006	2	113.2880	3.006	2	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[3,5]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[3,5]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.6223	0.685	3	113.6223	0.469	3	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[4]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[4]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.9020	0.000	1	114.9020	0.000	1	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.6970	0.000	1	113.2490	4.193	2	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	111.8010	0.000	1	113.2490	4.193	2	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[5a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|N<2>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.3835	0.322	2	115.3835	0.104	2	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.9410	0.000	1	112.9410	0.000	1	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.4240	0.587	2	115.4240	0.344	2	114.2566	1.623	11	113.9739	1.472	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:3:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]2H)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]2H)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	117.1610	0.000	1	117.1610	0.000	1	117.1610	0.000	1	117.1610	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:3:4:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHN)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHN)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	112.8780	0.000	1	112.8780	0.000	1	112.8780	0.000	1	114.6650	1.752	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]P[5,6]H)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,6])(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](N[5]P[5,6]H)(C[5]O[5]HH)(CCHH)(H){2|N<2>}	C[5](C[5]N[5]CH)(O[5]P[5,6])(H)2{1|H<1>,2|N<2>}	C(C[5]C[5]N[5]H)(CH3)(H)2	115.2607	0.706	3	115.2607	0.499	3	115.2607	0.499	3	114.6650	1.752	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:2:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCHO)(H){1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	113.9570	0.000	1	113.9570	0.000	1	113.9570	0.000	1	113.9570	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5,5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]S[5]HH)(CCCH)(H)	C[5](C[5]N[5,5,6]CH)(S[5]C[3x5,6])(H)2	C(C[5]N[5,5,6]C[5]H)(CH3)2(H)	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]S[5]HH)(CCCH)(H){1|O<1>,1|S<2>,2|C<4>}	C[5](C[5]N[5,5,6]CH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	C(C[5]N[5,5,6]C[5]H)(CH3)2(H)	114.4470	0.325	3	114.4470	0.105	3	114.4470	0.105	3	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H){1|B<4>,1|C<3>,1|N<3>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	115.3598	0.691	6	115.4420	0.815	10	115.4420	0.815	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	116.5010	1.148	2	115.4420	0.815	10	115.4420	0.815	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|N<3>,1|P<3>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	114.6295	0.142	2	115.4420	0.815	10	115.4420	0.815	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(CCCH)(H)	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2{2|C<3>}	C(C[5]N[5,6]C[5]H)(CH3)2(H)	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[3]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[3]C[5])(C[5]O[5]HH)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.6200	0.000	1	115.6200	0.000	1	114.3302	0.772	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[5,5]H)(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5,5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5,5]H)(C[5]O[5]HH)(CCCH)(H){1|C<4>,1|O<2>}	C[5](C[5]N[5]CH)(O[5]C[5,5])(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.2550	0.000	1	113.2550	0.000	1	114.3302	0.772	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.5045	0.298	2	113.5045	0.089	2	114.3302	0.772	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.0953	0.532	3	114.0953	0.283	3	114.3302	0.772	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H){1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	114.8380	0.000	1	114.8380	0.000	1	114.3302	0.772	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<4>,3|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.1470	0.591	2	115.1470	0.349	2	114.3302	0.772	10	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[4]C[5])(C[5]S[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[4]C[5])(C[5]S[5]HH)(CCCH)(H){1|C<4>,1|N<2>,1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.4250	0.000	1	116.4250	0.000	1	116.4250	0.000	1	114.9287	1.012	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:1:1:	4:4:4:4:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CC3)(H)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CC3)(H){1|B<4>,1|C<3>,1|N<3>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]H)(CH3)3	114.2145	1.322	2	114.2145	1.747	2	114.2145	1.747	2	114.2145	1.747	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:2:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HO)(CF3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(OH)(H)	C(C[5]C[5,6a]C[5]H)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HO)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(OH)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(F)3	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CF3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(F)3	112.2210	0.000	1	112.2210	0.000	1	112.2210	0.000	1	112.2210	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	112.9520	0.000	1	112.9520	0.000	1	113.5950	0.827	2	113.5013	0.440	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(COO)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(COO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	114.2380	0.000	1	114.2380	0.000	1	113.5950	0.827	2	113.5013	0.440	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CHHN)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CCO)(H)	C(C[5]C[5,6a]C[5]H)(NOO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CHHN)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CCO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(NOO)(H)2	113.3140	0.000	1	113.3140	0.000	1	113.3140	0.000	1	113.5013	0.440	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(CF3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CF3)(H)2	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	114.0240	0.101	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(CCO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CCHH)(H){2|C<3>}	C[5](C[5]C[5]CH)(O[5]N[5])(CCO)(H){1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	113.7990	0.000	1	113.7990	0.000	1	113.7990	0.000	1	114.0240	0.101	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:3:2:	4:3:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]O[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(OH)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5])(C[5]O[5]CO)(CCHH)(H){2|C<3>}	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(OH){1|C<3>}	C(C[5]C[5]2H)(COO)(H)2	113.9770	0.270	2	113.9770	0.073	2	113.9770	0.073	2	113.9770	0.073	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CH3)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CH3)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	111.9090	0.000	1	111.9090	0.000	1	111.9090	0.000	1	113.4315	1.525	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CH3)(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CH3)(H){3|C<3>}	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	113.4900	0.525	2	113.4900	0.275	2	113.4900	0.275	2	113.4315	1.525	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:4:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5,5])(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(CH3)(H){4|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5,5])(CH3)(H){3|C<3>}	C(C[5]C[5]N[5]H)(H)3	114.8370	0.000	1	114.8370	0.000	1	114.8370	0.000	1	113.4315	1.525	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:4:4:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(H)3	120.2365	0.446	2	120.2365	0.199	2	120.2365	0.199	2	120.2365	0.199	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C(C[5]C[5]2H)(CC[5]HO)(H)2	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5]HO)(H)2	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:2:4:4:	4:4:2:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	119.2100	0.000	1	119.2100	0.000	1	119.2100	0.000	1	119.2100	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]N)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)(H){1|H<1>,1|N<3>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]N)(H)2{2|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	113.2040	1.684	2	113.2040	2.837	2	113.2040	2.837	2	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|C<4>,1|N<3>}	C(C[5]C[5,6]C[5]H)(H)3	113.7440	0.000	1	113.7440	0.000	1	113.7440	0.000	1	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|N<3>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	110.6586	2.462	8	110.5363	5.439	9	110.8322	5.710	10	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H){1|Cl<1>,1|N<3>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	109.5580	0.000	1	110.5363	5.439	9	110.8322	5.710	10	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	113.4950	0.000	1	113.4950	0.000	1	110.8322	5.710	10	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(H)2	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(CH3)(H){1|O<1>,4|C<3>}	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]H)(H)3	115.4950	0.000	1	115.4950	0.000	1	115.4950	0.000	1	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]N[5,6]CH)(C[5]N[5,6]O)(H)2	C(C[5]N[5,6]C[5]H)(H)3	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,6]CH)(C[5]N[5,6]O)(H)2{2|C<4>}	C(C[5]N[5,6]C[5]H)(H)3	112.6030	0.000	1	112.6030	0.000	1	112.6030	0.000	1	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]HH)(CH3)(H)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]C)(H)2	C(C[5]N[5,6]C[5]H)(H)3	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]HH)(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[5](C[5]N[5,6]CH)(N[5]C[5,6]C)(H)2{1|B<4>,1|O<2>}	C(C[5]N[5,6]C[5]H)(H)3	114.3140	0.000	1	114.3140	0.000	1	114.3140	0.000	1	111.9304	6.111	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]N[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]N[5,6]C[5]H)(OSi)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|S<2>,2|O<1>}	C[5](C[5]N[5,6]CH)(C[5]C[5,6]O)(H)2{1|S<2>,2|C<3>}	C(C[5]N[5,6]C[5]H)(OSi)(H)2	112.9480	0.000	1	112.9480	0.000	1	112.9480	0.000	1	112.9480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(H)2	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)(H)2	114.0600	0.000	1	114.0600	0.000	1	113.7318	0.906	4	113.7530	1.557	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)2	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	112.9895	0.415	2	112.9895	0.172	2	113.7318	0.906	4	113.7530	1.557	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)2	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)(H)2	114.8880	0.000	1	114.8880	0.000	1	113.7318	0.906	4	113.7530	1.557	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(H)2	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,3|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	112.2050	0.000	1	112.2050	0.000	1	112.2050	0.000	1	113.7530	1.557	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]S)(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]HH)(CCHH)(H){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|O<1>}	C[5](C[5]N[5,6]CH)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	115.3860	0.000	1	115.3860	0.000	1	115.3860	0.000	1	113.7530	1.557	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	115.7390	0.000	1	115.7390	0.000	1	115.7390	0.000	1	114.4266	1.311	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(H)2	C(C[5]N[5,5]C[5]H)(CC[6a]HH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<4>,2|O<1>}	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]H)(CC[6a]HH)(H)2	114.9150	0.088	2	114.9150	0.008	2	114.9150	0.008	2	114.4266	1.311	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:4:1:1:	N[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]N[5,6a]CH)(N[5]C[5,6a]C)(H)2	C(C[5]N[5,6a]C[5]H)(CCHH)(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(H){1|O<1>,3|C<3>}	C[5](C[5]N[5,6a]CH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]N[5,6a]C[5]H)(CCHH)(H)2	113.7380	0.000	1	113.7380	0.000	1	113.7380	0.000	1	114.4266	1.311	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]H)(CHHO)(H)2	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(CHHO)(H)2	112.8260	0.000	1	112.8260	0.000	1	112.8260	0.000	1	114.4266	1.311	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(H)2	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(H)2{2|C<4>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:1:1:	4:4:4:4:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CC3)(H)	C[5](C[5]N[5,6]CH)(C[5]N[5,6]O)(H)2	C(C[5]N[5,6]C[5]H)(CH3)3	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CC3)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]N[5,6]CH)(C[5]N[5,6]O)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,6]C[5]H)(CH3)3	114.9640	0.000	1	114.9640	0.000	1	114.9640	0.000	1	114.9640	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CH3)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	113.0750	0.000	1	113.0750	0.000	1	113.0750	0.000	1	113.1585	0.014	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:2:1:	4:1:1:1:	N[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:S[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]H)(CH3)(H)	C[5](C[5]N[5,6a]CH)(C[6a]C[6a]2)(S[5]C[5,6a])(H)	C(C[5]N[5,6a]C[5]H)(H)3	C[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]H)(CH3)(H){1|N<2>,1|O<1>,3|C<3>}	C[5](C[5]N[5,6a]CH)(C[6a]C[6a]2)(S[5]C[5,6a])(H){1|N<2>,2|H<1>,3|C<3>}	C(C[5]N[5,6a]C[5]H)(H)3	113.2420	0.000	1	113.2420	0.000	1	113.2420	0.000	1	113.1585	0.014	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:2:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]N[5]H)(CHHO)(H)	C[5](C[5]N[5,5]CH)(C[6a]C[6a]2)(N[5]C[5,5])(H)	C(C[5]N[5,5]C[5]H)(OC)(H)2	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]N[5]H)(CHHO)(H){1|S<2>,4|C<3>}	C[5](C[5]N[5,5]CH)(C[6a]C[6a]2)(N[5]C[5,5])(H){1|S<2>,2|H<1>,3|C<3>}	C(C[5]N[5,5]C[5]H)(OC)(H)2	114.0850	0.000	1	114.0850	0.000	1	114.0850	0.000	1	114.0850	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:2:3:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(COO)	C(C[5]C[5,6a]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(CCHH)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(COO){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]HH)(H)2	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:Br-1:F-1:F-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CBrFF)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H)	C(C[5]C[5]N[5]H)(Br)(F)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CBrFF)(H){2|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(Br)(F)2	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCH)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCH)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	113.1730	0.000	1	113.1730	0.000	1	115.4040	9.955	2	115.4040	9.955	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	117.6350	0.000	1	117.6350	0.000	1	115.4040	9.955	2	115.4040	9.955	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:3:3:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCCH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCCH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)2(H)	113.1760	0.000	1	113.1760	0.000	1	113.1760	0.000	1	113.1760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H)	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	114.4294	1.305	5	114.4294	1.704	5	114.4294	1.704	5	114.4294	1.704	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:4:4:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(H)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(COO)(H)	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|N<3>}	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	112.0790	0.000	1	112.0790	0.000	1	112.0790	0.000	1	114.7080	13.823	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(CCCH)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H)	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(CCCH)(H){1|H<1>,1|O<1>,3|C<3>}	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H){1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	117.3370	0.000	1	117.3370	0.000	1	117.3370	0.000	1	114.7080	13.823	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:2:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	116.5600	0.000	1	116.5600	0.000	1	116.5600	0.000	1	114.0007	4.930	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:2:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)2(O[5]C[5,6a])	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(H){1|H<1>,6|C<3>}	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)2(O[5]C[5,6a]){2|C<4>,2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)(H)2	112.8530	0.000	1	112.7210	0.035	2	112.7210	0.035	2	114.0007	4.930	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:2:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)2(O[5]C[5,6a])	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(H){1|H<1>,6|C<3>}	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)2(O[5]C[5,6a]){2|H<1>,8|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)(H)2	112.5890	0.000	1	112.7210	0.035	2	112.7210	0.035	2	114.0007	4.930	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:2:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(CHH)(OC)	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]N)(CHH)(OC){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	112.6240	0.000	1	112.6240	0.000	1	112.6240	0.000	1	112.6240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:3:3:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	112.0240	0.000	1	112.0240	0.000	1	112.0240	0.000	1	112.0240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	114.6200	0.000	1	114.6200	0.000	1	114.6200	0.000	1	114.6200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]HH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	113.8540	0.113	2	113.8540	0.013	2	113.8540	0.013	2	113.8540	0.013	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	112.3263	2.044	4	112.3263	4.178	4	114.0872	12.113	6	114.0872	12.113	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|Ni<4>,1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)(H){1|Ni<4>,1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	117.6090	3.289	2	117.6090	10.821	2	114.0872	12.113	6	114.0872	12.113	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:1:	4:4:4:4:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC3)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CC3)(H)	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC3)(H){1|Ru<5>,1|C<4>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(CC3)(H){1|Ru<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	114.4450	0.059	2	114.4450	0.004	2	114.4450	0.004	2	114.4450	0.004	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:3:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(CF3)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]N[5]H)(F)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(CF3)(H){2|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(F)3	115.0330	0.000	2	115.0330	0.000	2	115.0330	0.000	2	115.0330	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:3:4:3:	4:4:4:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(CCCH)(H)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO)	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO){1|C<3>,1|N<3>}	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	117.2060	0.000	1	117.2060	0.000	1	117.2060	0.000	1	117.2060	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[4,5]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[4,5]HH)(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[4,5]O)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[4,5]HH)(C[5]C[5]CH)(H)2{1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	119.8050	0.000	1	119.8050	0.000	1	119.8050	0.000	1	119.8050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	3:4:3:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5a]HN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5a]HN)(H){1|C<3>,1|N<2>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2{1|C<3>,1|N<3>}	C(C[5]C[5,5]C[5]H)(H)3	112.2260	0.000	1	112.2260	0.000	1	112.2260	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	111.9340	0.000	1	112.6990	1.170	2	112.6990	1.170	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){2|H<1>,4|C<4>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	113.4640	0.000	1	112.6990	1.170	2	112.6990	1.170	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(CF3)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(Br)(H)	C(C[5]C[5,6a]C[5]H)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(CF3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(Br)(H){4|C<3>}	C(C[5]C[5,6a]C[5]H)(F)3	110.0150	0.000	1	110.0150	0.000	1	110.0150	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CF3)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(H)2	C(C[5]C[5,6a]C[5]H)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CF3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]H)(F)3	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)2(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5]C[5,6a]CH)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	113.7410	0.000	1	113.7410	0.000	1	113.0640	0.754	4	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	111.9110	0.000	1	111.9110	0.000	1	113.0640	0.754	4	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)2(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CH)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	113.7260	0.000	1	113.7260	0.000	1	113.0640	0.754	4	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[5]HH)(CH3)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	112.8780	0.000	1	112.8780	0.000	1	113.0640	0.754	4	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	Si[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]Si[5]HH)(CH3)(H)	C[5](Si[5]C[5,6a]C[6a]Rh)(C[5]C[5,6a]CH)(H)2	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]Si[5]HH)(CH3)(H){1|Rh<3>,1|H<1>,3|C<3>}	C[5](Si[5]C[5,6a]C[6a]Rh)(C[5]C[5,6a]CH)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	112.8570	0.000	1	112.8570	0.000	1	112.8570	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(CHHI)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)2(I)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(CHHI)(H){1|I<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)2{1|I<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5]2H)(H)2(I)	114.4390	0.000	1	114.4390	0.000	1	114.4390	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	110.6115	0.166	2	110.6115	0.028	2	110.6115	0.028	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(H)3	116.0310	0.000	1	116.0310	0.000	1	113.9380	8.761	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|N<2>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,5]C[5]H)(H)3	111.8450	0.000	1	111.8450	0.000	1	113.9380	8.761	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[5,6]S[6])(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(H)3	C[5](N[5,6]C[5,6]S[6])(C[5]C[5,6]HH)(CH3)(H){2|C<3>,2|O<1>,3|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]CH)(H)2{1|S<4>,2|C<3>,2|H<1>}	C(C[5]N[5,6]C[5]H)(H)3	114.6360	0.000	1	114.6360	0.000	1	114.6360	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(H)3	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C(C[5]N[5,6]C[5]H)(H)3	113.3750	0.000	1	113.3750	0.000	1	113.3750	0.000	1	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHI)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(H)2(I)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHI)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2{1|C<4>,2|C<3>}	C(C[5]N[5,6]C[5]H)(H)2(I)	112.5110	0.000	1	113.4155	1.636	2	113.4155	1.636	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHI)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(H)2(I)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHI)(H){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2{1|C<3>,2|C<4>}	C(C[5]N[5,6]C[5]H)(H)2(I)	114.3200	0.000	1	113.4155	1.636	2	113.4155	1.636	2	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:H-1:H-1:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,6]HO)(C[5]N[5,6]CH)(H)(O)	C(C[5]N[5,6]C[5]H)(H)2(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HO)(CHHO)(H){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]HO)(C[5]N[5,6]CH)(H)(O){1|H<1>,2|C<4>}	C(C[5]N[5,6]C[5]H)(H)2(O)	111.8085	0.306	4	111.8085	0.094	4	111.8085	0.094	4	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.8220	0.000	1	113.8220	0.000	1	113.8918	1.683	21	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]N[5]H)(H)3	113.8846	1.610	12	113.8846	2.592	12	113.8918	1.683	21	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.9114	0.857	8	113.9114	0.735	8	113.8918	1.683	21	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	113.7200	1.857	2	113.7200	3.448	2	113.7929	0.966	8	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	113.8172	0.812	6	113.8172	0.659	6	113.7929	0.966	8	113.2996	2.135	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(CHHO)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(OH)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(CHHO)(H){1|H<1>,1|O<1>,4|C<4>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]N[5,5]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]N[5,5]C[5]H)(OH)(H)2	111.2250	0.000	1	111.2250	0.000	1	111.2250	0.000	1	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(CHHO)(H)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(OH)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(CHHO)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C(C[5]N[5,6]C[5]H)(OH)(H)2	113.8820	0.000	1	113.8820	0.000	1	113.8820	0.000	1	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6]C[5,6,6]C[6,6a])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(OSi)(H)2	C[5](N[5,6]C[5,6,6]C[6,6a])(C[5]C[5]HH)(CHHO)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6,6]HH)(C[5]N[5,6]CH)(H)2{1|C<3>,2|C<4>}	C(C[5]N[5,6]C[5]H)(OSi)(H)2	112.6700	0.000	1	112.6700	0.000	1	112.4145	0.131	2	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(OH)(H)2	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(CHHO)(H){1|C<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6,6]HH)(C[5]N[5,6]CH)(H)2{3|C<4>}	C(C[5]N[5,6]C[5]H)(OH)(H)2	112.1590	0.000	1	112.1590	0.000	1	112.4145	0.131	2	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	N[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6]C[5,6,6]C[6])(C[5]N[5,6]HH)(CHHO)(H)	C[5](N[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(OH)(H)2	C[5](N[5,6]C[5,6,6]C[6])(C[5]N[5,6]HH)(CHHO)(H){3|H<1>,4|C<4>}	C[5](N[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]CH)(H)2{2|H<1>,4|C<4>}	C(C[5]N[5,6]C[5]H)(OH)(H)2	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	115.0680	4.725	2	115.0680	22.325	2	113.9926	9.275	5	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHO)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	115.9730	0.000	1	115.9730	0.000	1	113.9926	9.275	5	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC[6a])(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHO)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OC[6a])(H)2	111.9270	0.081	2	111.9270	0.006	2	113.9926	9.275	5	113.4652	5.298	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:2:4:4:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCCO)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(OC[6a])(CH3)2	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(H)2	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(H)2{2|C<3>}	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	113.0410	0.334	2	113.0410	0.111	2	113.0410	0.111	2	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCC)(H)2	115.5720	0.113	2	115.5720	0.013	2	114.5190	3.333	3	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<3>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	112.4130	0.000	1	112.4130	0.000	1	114.5190	3.333	3	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(CCN)(H)2	111.6730	0.000	1	111.6730	0.000	1	113.8780	9.724	2	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(CCO)(H)2	116.0830	0.000	1	116.0830	0.000	1	113.8780	9.724	2	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	112.2920	0.885	4	112.2920	0.783	4	112.2920	0.783	4	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(NCH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CHHN)(H){1|N<2>,1|N<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|N<2>}	C(C[5]N[5,5]C[5]H)(NCH)(H)2	115.3480	0.430	2	115.3480	0.185	2	115.3480	0.185	2	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(CCHH)(H){1|O<2>,2|C<3>,2|H<1>,2|O<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	113.2300	0.000	1	113.2300	0.000	1	113.2300	0.000	1	113.6505	2.561	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:2:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HO)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|C<4>,1|N<2>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(OH)(H)	114.7360	0.000	1	114.7360	0.000	1	114.7360	0.000	1	114.8310	0.018	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:2:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,6]HO)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HO)(C[5]N[5,6]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	114.9260	0.000	1	114.9260	0.000	1	114.9260	0.000	1	114.8310	0.018	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:3:2:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]2O)(H){1|Se<1>,1|N<2>,1|N<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|N<2>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)2(OSi)	113.5340	0.000	1	113.5340	0.000	1	113.5340	0.000	1	112.8665	1.962	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:3:2:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OS)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H){1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OS)	114.5160	0.000	1	114.5160	0.000	1	112.6440	2.646	3	112.8665	1.962	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:3:2:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	111.7080	0.190	2	111.7080	0.036	2	112.6440	2.646	3	112.8665	1.962	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	113.8350	0.000	1	113.8350	0.000	1	113.8350	0.000	1	114.4530	0.764	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:3:4:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]CH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]CH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	115.0710	0.000	1	115.0710	0.000	1	115.0710	0.000	1	114.4530	0.764	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5,5]C[6]2)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5,6]HH)(CCHH)(H){2|C<3>,4|C<4>}	C[5](C[5,6]C[5,5]C[6]2)(C[5]C[5,5]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	112.6520	0.000	1	112.6520	0.000	1	112.6520	0.000	1	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(H)2	C(C[5]C[5,5a]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,5a]C[5]H)(CC[6a]HH)(H)2	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(Br)(H)	C(C[5]C[5,6a]C[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(Br)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CH3)(H)2	111.1410	0.778	3	111.1410	0.605	3	111.1410	0.605	3	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	113.2850	0.000	1	113.2850	0.000	1	118.6787	24.189	3	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]N[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]H)(CC3)(H)2	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]N[5,6a]HH)(H)2{1|C<3>,1|N<2>}	C(C[5]C[5,6a]C[5]H)(CC3)(H)2	121.3755	2.177	2	121.3755	4.740	2	118.6787	24.189	3	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CClCH)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CClCH)(H){2|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(Cl)(H)	116.0930	0.000	1	116.0930	0.000	1	116.0930	0.000	1	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CCHI)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)(I)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CCHI)(H){2|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)(I)	116.4890	0.000	1	116.4890	0.000	1	116.4890	0.000	1	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]O)(C[5]C[5]HH)(CCHH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	114.8170	0.000	1	114.8170	0.000	1	112.7630	8.438	2	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5,6]C[5])(C[5]C[5]HH)(CCHH)(H){3|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	110.7090	0.000	1	110.7090	0.000	1	112.7630	8.438	2	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CBr2H)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|O<2>,2|C<3>}	C(C[5]N[5,5]C[5]H)(CBr2H)(H)2	112.7860	0.000	1	112.7860	0.000	1	112.8460	0.007	2	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	112.9060	0.000	1	112.9060	0.000	1	112.8460	0.007	2	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]HH)(H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6]O[5,6]C[6]H)(C[5]N[5,6]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]N[5,6]C[5]H)(CC[6a]HH)(H)2	112.3220	0.481	2	112.3220	0.231	2	112.3220	0.231	2	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCFF)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCFF)(H)2	113.7360	0.000	1	113.7360	0.000	1	113.4290	0.979	4	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CClCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CClCH)(H)2	111.9680	0.000	1	111.9680	0.000	1	113.4290	0.979	4	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CF3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CF3)(H)2	114.0060	0.209	2	114.0060	0.044	2	113.4290	0.979	4	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]HH)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	112.5230	0.281	2	112.5230	0.079	2	112.5230	0.079	2	113.8056	8.582	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:2:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](N[5,5]N[5,6a]C[5,5])(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(OH)(H)	C[5](N[5,5]N[5,6a]C[5,5])(C[5]C[5]HH)(CCHO)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]N[5,5]C[5]H)(CCHH)(OH)(H)	114.4430	0.000	1	114.4430	0.000	1	114.4430	0.000	1	114.4430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:3:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	114.4480	0.000	1	114.4480	0.000	1	114.2020	0.281	3	114.2020	0.281	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:3:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	114.0790	0.686	2	114.0790	0.470	2	114.2020	0.281	3	114.2020	0.281	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	112.4200	0.000	1	112.4200	0.000	1	112.4200	0.000	1	115.0578	2.051	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHN)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]H)(NC[6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHN)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]H)(NC[6a]HH)(CH3)(H)	114.8220	0.000	1	114.8220	0.000	1	114.8220	0.000	1	115.0578	2.051	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,5]FH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H){1|F<1>,1|N<2>,1|N<3>,2|H<1>}	C[5](C[5]C[5,5]FH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|N<2>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	115.2900	0.099	2	115.2900	0.010	2	115.7253	0.573	3	115.0578	2.051	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H){1|N<2>,1|N<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(H)2{1|C<3>,1|N<2>}	C(C[5]N[5,5]C[5]H)(CH3)2(H)	116.5960	0.000	1	116.5960	0.000	1	115.7253	0.573	3	115.0578	2.051	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,6]C[5]H)(CH3)2(H)	115.9290	0.000	1	115.9290	0.000	1	115.9290	0.000	1	115.0578	2.051	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:2:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	113.1520	0.000	1	113.1520	0.000	1	113.1520	0.000	1	113.1520	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:3:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:N-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCCN)(H)	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]CH)(H)2	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCCN)(H){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]CH)(H)2{2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	114.5200	0.000	1	114.5200	0.000	1	114.5200	0.000	1	114.5200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:1:1:	4:4:4:4:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CC3)(H)	C[5](C[5]N[5,5]CC)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]H)(CH3)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CC3)(H){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]N[5,5]CC)(C[5]N[5,5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]H)(CH3)3	116.1400	0.000	1	116.1400	0.000	1	116.1400	0.000	1	116.1400	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(CN)(H)	C(C[5]C[5,5a]C[5]H)(H)3	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(CN)(H){4|C<3>}	C(C[5]C[5,5a]C[5]H)(H)3	114.0710	0.000	1	114.0710	0.000	1	114.0710	0.000	1	113.8466	0.606	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,5]S[6]2)(C[5]N[5,5]CH)(OH)(H)	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,6]HO)(CH3)(H){2|H<1>,2|S<2>,3|C<4>}	C[5](C[5,6]C[5,5]S[6]2)(C[5]N[5,5]CH)(OH)(H){1|H<1>,4|C<4>}	C(C[5]N[5,5]C[5]H)(H)3	113.2525	0.832	2	113.2525	0.693	2	113.2525	0.693	2	113.8466	0.606	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H)	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(H)3	114.8330	0.000	1	114.8330	0.000	1	114.8330	0.000	1	113.8466	0.606	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H)	C[5](C[5]N[5]CH)(CC[6a]HO)(N[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H){3|C<3>}	C[5](C[5]N[5]CH)(CC[6a]HO)(N[5]C[5])(H){2|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.8240	0.000	1	113.8240	0.000	1	113.8240	0.000	1	113.8466	0.606	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H)	C(C[5]N[5,5]C[5]H)(OC)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(OC)(H)2	112.7490	0.000	1	113.3866	3.432	5	114.1981	2.793	10	114.1981	2.793	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H)	C(C[5]N[5,5]C[5]H)(OC)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(OC)(H)2	113.5460	2.099	4	113.3866	3.432	5	114.1981	2.793	10	114.1981	2.793	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H)	C(C[5]N[5,5]C[5]H)(OSi)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OC)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(OSi)(H)2	113.0470	0.000	1	113.0470	0.000	1	114.1981	2.793	10	114.1981	2.793	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OH)(H)	C(C[5]N[5,5]C[5]H)(OH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CHHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(OH)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(OH)(H)2	115.5002	0.061	4	115.5002	0.004	4	114.1981	2.793	10	114.1981	2.793	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(OH)(H)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CCHH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(OH)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(CCH)(H)2	112.9210	0.000	1	112.9210	0.000	1	112.9210	0.000	1	113.1355	0.092	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:2:1:	4:3:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(OC)(H)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(OC)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,6]C[5]H)(CCC)(H)2	113.3500	0.000	1	113.3500	0.000	1	113.3500	0.000	1	113.1355	0.092	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	3:4:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](N[5]C[5,5]H)(C[5]C[5]HN)(CC[5a]HH)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](N[5]C[5,5]H)(C[5]C[5]HN)(CC[5a]HH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	117.3200	0.000	1	117.3200	0.000	1	117.3200	0.000	1	117.3200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5,5]CH)(CF3)(H)	C[5](C[5,5]C[5,5a]S[5]2)(C[5]C[5,5a]CH)(CC[6a]O)(H)	C(C[5]C[5,5a]C[5]H)(F)3	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5,5]CH)(CF3)(H){1|N<3>,2|C<3>,2|S<2>}	C[5](C[5,5]C[5,5a]S[5]2)(C[5]C[5,5a]CH)(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>}	C(C[5]C[5,5a]C[5]H)(F)3	112.5370	0.000	2	112.5370	0.000	2	112.5370	0.000	2	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CH3)(H){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	116.8950	0.000	1	116.8950	0.000	1	116.8950	0.000	1	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(CF3)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(F)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(CF3)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CH)(CC[6a]O)(H){1|H<1>,1|S<4>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(F)3	112.1750	1.660	2	112.1750	2.757	2	112.1750	2.757	2	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[5]H)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[5]H)(CH3)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5](C[5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3)(H){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CBrHH)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(C[6a]C[6a]2)(H)	C(C[5]N[5,6]C[5]H)(Br)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CBrHH)(H){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(C[5]N[5,6]C[5]H)(Br)(H)2	117.5900	0.000	1	117.5900	0.000	1	117.5900	0.000	1	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(CF3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(CC[6a]O)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(CF3)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(CC[6a]O)(H){3|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.1940	0.498	2	112.1940	0.248	2	112.0460	0.190	3	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(CF3)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(CF3)(H){1|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<3>}	C(C[5]C[5]N[5]H)(F)3	111.7500	0.000	1	111.7500	0.000	1	112.0460	0.190	3	113.2636	4.322	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(COO)(H)	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(COO)(H){2|C<3>}	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	114.7660	0.000	1	114.7660	0.000	1	114.1965	0.649	2	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(COO)(H)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(COO)(H){1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	113.6270	0.000	1	113.6270	0.000	1	114.1965	0.649	2	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5]H)(CC[6a]HH)(H)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,5a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,5|C<3>}	C(C[5]C[5,5a]C[5]H)(C[6a]C[6a]2)(H)2	112.9930	0.000	1	112.9930	0.000	1	112.9930	0.000	1	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H){1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5]H)(COO)(H)2	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	115.2420	0.322	2	115.2420	0.104	2	114.2820	1.724	8	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HS)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){1|S<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HS)(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	112.7593	0.288	3	112.7593	0.083	3	114.2820	1.724	8	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	115.1125	0.803	2	115.1125	0.644	2	114.2820	1.724	8	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)(H)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)(H){4|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)(H)2	115.2690	0.000	1	115.2690	0.000	1	114.2820	1.724	8	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[5,6a]CH)2(NOO)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)2(NOO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	116.1300	0.000	1	116.1300	0.000	1	116.1300	0.000	1	114.0672	2.277	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:2:2:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:C-2:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]CC)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]CC)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:3:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCCH)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCCH)(H){2|H<1>,5|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)2(H)	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	112.6307	2.262	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:3:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]HN)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]HN)(H){2|H<1>,5|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	112.5565	2.119	2	112.5565	4.491	2	112.5565	4.491	2	112.6307	2.262	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:3:4:4:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H)	C[5](C[5]C[5,6a]CH)2(NOO)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)2(NOO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	111.9970	0.000	1	111.9970	0.000	1	111.9970	0.000	1	111.9970	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H)	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	112.6800	0.000	1	112.6800	0.000	1	112.6800	0.000	1	112.6321	1.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HN)(CCHH)(H){1|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){4|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	111.9630	0.902	4	111.9630	0.813	4	111.9630	0.813	4	112.6321	1.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CH)(CHO)(H)	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CH)(CHO)(H){1|C<4>,3|C<3>}	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	113.9465	0.926	2	113.9465	0.857	2	113.9465	0.857	2	112.6321	1.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:3:3:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)2	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)2{4|C<3>}	C(C[5]C[5,6a]C[5]H)(COO)(H)2	115.3010	0.000	1	115.3010	0.000	1	115.3010	0.000	1	115.3010	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(H)3	132.6680	0.000	1	132.6680	0.000	1	132.6680	0.000	1	117.8376	72.500	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]O)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]O)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHHO)(H){1|N<2>,1|O<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	116.7890	0.000	1	116.7890	0.000	1	116.7890	0.000	1	117.8376	72.500	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	N[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H)	C(C[5]N[5,5a]C[5]H)(H)3	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H){1|Br<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H){2|C<3>}	C(C[5]N[5,5a]C[5]H)(H)3	115.0480	0.000	1	115.0480	0.000	1	114.0040	2.180	2	117.8376	72.500	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	N[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H)	C(C[5]N[5,5a]C[5]H)(H)3	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H){2|C<3>}	C(C[5]N[5,5a]C[5]H)(H)3	112.9600	0.000	1	112.9600	0.000	1	114.0040	2.180	2	117.8376	72.500	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:P-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HP)(CF3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(PO3)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HP)(CF3)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(PO3)(H){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(F)3	111.7230	0.000	1	111.7230	0.000	1	111.7230	0.000	1	117.8376	72.500	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	113.6330	0.083	2	113.6330	0.007	2	113.6330	0.007	2	115.3015	2.000	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	117.0190	0.000	1	116.4443	0.250	3	116.4443	0.250	3	115.3015	2.000	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	116.1570	0.065	2	116.4443	0.250	3	116.4443	0.250	3	115.3015	2.000	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[5,5]H)(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]2Fe)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5,5]H)(C[5]C[5]2H)(CC[6a]HH)(H){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5]2Fe)(C[5]N[5]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.2100	0.000	1	115.2100	0.000	1	115.2100	0.000	1	115.3015	2.000	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CHHO)(H)	C(C[5]C[5,5]C[5]H)(CHHO)(H)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CHHO)(H){1|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]H)(CHHO)(H)2	114.9570	1.996	4	114.9570	3.985	4	114.9570	3.985	4	114.3965	5.482	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	117.6630	0.000	1	117.6630	0.000	1	114.6442	8.315	4	114.3965	5.482	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CHHO)(H)	C(C[5]C[5,6a]C[5]H)(CC[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CHHO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[5]CH)(H)2	116.0010	0.000	1	116.0010	0.000	1	114.6442	8.315	4	114.3965	5.482	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H){4|C<3>}	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	112.4565	2.102	2	112.4565	4.419	2	114.6442	8.315	4	114.3965	5.482	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Si-4:H-1:	C[5]-4:Si-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(CSiHH)(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SiCl3)(H)	C(C[5]C[5,6a]C[5]H)(SiCl3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(CSiHH)(H){1|Cl<1>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SiCl3)(H){4|C<3>}	C(C[5]C[5,6a]C[5]H)(SiCl3)(H)2	114.4700	0.000	1	114.4700	0.000	1	114.4700	0.000	1	114.3965	5.482	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(CH3)(H)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CHHS)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(CH3)(H){1|H<1>,2|C<4>}	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	111.0900	0.000	1	111.0900	0.000	1	111.0900	0.000	1	114.3965	5.482	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:4:	4:2:1:1:	N[4,5]-3:C[5]-4:C-4:H-1:	C[5]-4:S[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(CHHO)(H)	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	C(C[5]N[4,5]C[5]H)(OH)(H)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(CHHO)(H){1|C<4>,1|H<1>,3|O<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[4,5]C[5]H)(OH)(H)2	115.2510	0.000	1	115.2510	0.000	1	115.2510	0.000	1	115.2510	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	116.0980	0.000	1	116.0980	0.000	1	116.0980	0.000	1	116.7480	0.845	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:1:	4:4:4:4:	4:3:1:1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)2	117.3980	0.000	1	117.3980	0.000	1	117.3980	0.000	1	116.7480	0.845	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:2:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:O-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH)	C[5](C[5]N[5]CO)(S[5]C[5])(H)2	C(C[5]C[5]N[5]O)(Cl)(H)2	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH){1|N<3>,2|C<3>}	C[5](C[5]N[5]CO)(S[5]C[5])(H)2{1|C<3>,1|N<3>}	C(C[5]C[5]N[5]O)(Cl)(H)2	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:2:4:4:	4:4:1:1:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH)	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH)	C(C[5]C[5]2O)(CC[5]HH)(H)2	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2O)(CC[5]HH)(H)2	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:Cl-1:Cl-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(H)2	C(C[5]C[5,6a]C[5]O)(Cl)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]O)(Cl)2(H)	112.8580	0.000	1	112.8580	0.000	1	112.8580	0.000	1	112.8935	0.003	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(OC){1|O<1>,3|C<3>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2{2|C<3>}	C(C[5]C[5]2O)(H)3	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	112.8935	0.003	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(OC){1|Si<4>,1|O<1>,2|C<3>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2{1|Si<4>,1|C<3>}	C(C[5]C[5]2O)(CCHH)(H)2	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:2:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(OC)	C[5](C[5]N[5,5]CO)(C[5]C[5,5]N)(OC)(H)	C(C[5]N[5,5]C[5]O)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(OC){1|C<4>,2|H<1>,2|N<3>}	C[5](C[5]N[5,5]CO)(C[5]C[5,5]N)(OC)(H){1|C<4>,1|N<3>}	C(C[5]N[5,5]C[5]O)(H)3	116.0065	0.663	2	116.0065	0.439	2	116.0065	0.439	2	116.0065	0.439	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(OH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(OH){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]C)(CC[6a]O)(H){2|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	109.2470	0.000	1	109.2470	0.000	1	109.2470	0.000	1	109.2470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:3:3:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CH3)(OH)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	C(C[5]C[5,6a]C[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CH3)(OH){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:Si-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]SiH)(CH3)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]O)(SiC3)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]C[6])(C[5]C[5]SiH)(CH3)(OC){1|Cr<9>,1|Si<4>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(SiC3)(H){1|Si<4>,1|C<4>}	C(C[5]C[5]2O)(H)3	113.3050	0.000	1	113.3050	0.000	1	113.3050	0.000	1	113.3050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HO)(H)2	C(C[5]C[5,6a]C[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HO)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]O)(H)3	113.4430	0.000	1	113.4430	0.000	1	113.6060	0.053	2	113.6060	0.053	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6a]N[6]H)(C[5]C[5,6a]CO)(H)2	C(C[5]C[5,6a]C[5]O)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)(OH){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]N[6]H)(C[5]C[5,6a]CO)(H)2{2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5]O)(H)3	113.7690	0.000	1	113.7690	0.000	1	113.6060	0.053	2	113.6060	0.053	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:F-1:F-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]O)(COO)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]O)(COO)(F)2	112.2515	0.111	2	112.2515	0.012	2	112.2515	0.012	2	112.8324	7.882	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:Br-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5]){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	109.4960	0.765	2	109.4960	0.585	2	111.7157	15.073	3	112.8324	7.882	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:Br-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5]){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	116.1550	0.000	1	116.1550	0.000	1	111.7157	15.073	3	112.8324	7.882	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5a]-3:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5]){1|C<4>,1|F<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	116.2150	0.000	1	116.2150	0.000	1	115.0885	2.538	2	112.8324	7.882	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5a]-3:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	113.9620	0.000	1	113.9620	0.000	1	115.0885	2.538	2	112.8324	7.882	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:1:1:	4:3:4:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H)	C(C[5]C[5,5a]C[5]O)(Cl)3	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H){2|C<3>}	C(C[5]C[5,5a]C[5]O)(Cl)3	110.5360	0.000	1	110.5360	0.000	1	110.5360	0.000	1	110.5360	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:4:1:	4:4:4:1:	C[5,5a]-3:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN)	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]HH)(CH3)(H)	C(C[5]C[5,5a]C[5]C)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN){1|C<3>,1|S<2>,3|H<1>}	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]HH)(CH3)(H){1|C<3>,1|S<2>}	C(C[5]C[5,5a]C[5]C)(CH3)2(H)	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:2:	4:4:4:3:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO){2|C<3>}	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	109.0810	0.000	1	109.0810	0.000	1	109.0810	0.000	1	109.0810	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	3:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO){3|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2{3|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.3480	0.000	1	111.3480	0.000	1	111.3480	0.000	1	111.3480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO)	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{1|C<3>,2|C<4>}	C(C[5]N[5,5]C[5]C)(H)3	110.9940	0.117	2	110.9940	0.014	2	110.9940	0.014	2	110.9940	0.014	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:2:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{1|C<3>,2|C<4>}	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	112.0505	0.295	2	112.0505	0.087	2	112.0505	0.087	2	112.0505	0.087	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:3:3:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO)	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(F)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO){2|H<1>,3|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(F)3	108.0950	0.000	1	108.0950	0.000	1	108.0950	0.000	1	108.0950	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:3:4:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO)	C[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CCHH)(H)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|C<4>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	110.5170	0.000	1	110.5170	0.000	1	110.5170	0.000	1	113.2400	14.829	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:3:4:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H)	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	115.9630	0.000	1	115.9630	0.000	1	115.9630	0.000	1	113.2400	14.829	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5a]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2	C(C[5]C[5,5a]C[5]C)(H)3	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO){1|N<3>,4|C<3>}	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5]C)(H)3	108.8990	0.000	1	108.8990	0.000	1	108.8990	0.000	1	108.4713	2.650	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCC){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CC)(H)2{1|H<1>,1|S<4>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.8430	0.000	1	110.8430	0.000	1	110.8125	0.002	2	108.4713	2.650	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCH)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)(CCH){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]CC)(H)2{1|S<4>,5|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.7820	0.000	1	110.7820	0.000	1	110.8125	0.002	2	108.4713	2.650	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(H)2	C(C[5]N[5,6]C[5]C)(F)3	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]N[5,6]C[5]C)(F)3	107.7710	1.345	4	107.7710	1.810	4	107.7710	1.810	4	108.4713	2.650	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO)	C[5](C[5,6]C[5,6]2H)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(F)3	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]2H)(C[5]N[5]CC)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(F)3	107.3170	0.000	2	107.3170	0.000	2	107.3170	0.000	2	108.4713	2.650	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:N[5]-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:Br-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S){2|C<3>,6|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)2{1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	111.5430	0.000	1	111.5430	0.000	1	111.5430	0.000	1	111.4230	2.860	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO)	C[5](C[5]N[5]CC)(C[5]O[5]HO)(H)2	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO){1|C<4>,2|H<1>,2|O<2>}	C[5](C[5]N[5]CC)(C[5]O[5]HO)(H)2{1|C<4>}	C(C[5]C[5]N[5]C)(COO)(H)2	113.0510	0.000	1	113.0510	0.000	1	111.3630	5.699	2	111.4230	2.860	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:3:1:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(CCH)(H)2	109.6750	0.000	1	109.6750	0.000	1	111.3630	5.699	2	111.4230	2.860	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:C-4:C[5]-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[3x6]-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[3x6]HH)(C[5]C[5]O)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(C[3x6]C[6,6]3)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[3x6]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(C[3x6]C[6,6]3)(H)2	115.8580	0.000	1	115.8580	0.000	1	115.8580	0.000	1	115.8580	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:3:1:	4:3:1:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CC)(COO)(H)	C(C[5]N[5,5]C[5]C)(COO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CC)(COO)(H){1|C<4>,1|H<1>,1|N<3>}	C(C[5]N[5,5]C[5]C)(COO)(H)2	109.8290	0.000	1	109.8290	0.000	1	109.8290	0.000	1	109.8290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:3:	4:4:3:2:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C[6a]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO)	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(C[6a]C[6a]2)(OH)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	114.5270	0.173	2	114.5270	0.030	2	114.5270	0.030	2	114.5270	0.030	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(CH3)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(CH3)2{1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.1845	1.043	2	110.1845	1.088	2	110.1845	1.088	2	108.6566	1.385	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HO)(CH3)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HO)(CH3){1|H<1>,3|C<3>}	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	108.6566	1.385	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)2{1|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	108.1759	0.763	36	108.5099	1.025	46	108.5099	1.025	46	108.6566	1.385	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)2{1|S<2>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,3|C<3>}	C(C[5]C[5]2C)(H)3	109.4822	0.644	4	108.5099	1.025	46	108.5099	1.025	46	108.6566	1.385	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CH3)2{1|S<3>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,3|C<3>}	C(C[5]C[5]2C)(H)3	109.8658	1.065	6	108.5099	1.025	46	108.5099	1.025	46	108.6566	1.385	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:1:1:	4:3:2:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HO)(CH3)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HO)(CH3){1|H<1>,3|C<3>}	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OC)(H)	107.8530	0.000	1	107.8530	0.000	1	107.8530	0.000	1	107.8530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{3|C<3>}	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCH)(H){3|C<3>}	C(C[5]C[5]2C)(H)3	110.8235	1.059	2	110.8235	1.121	2	110.8235	1.121	2	110.8235	1.121	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:3:2:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(CH3)2	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(CH3)2{3|C<3>}	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH){3|C<3>}	C(C[5]C[5]2C)(H)3	111.0070	0.532	2	111.0070	0.283	2	111.0070	0.283	2	111.0070	0.283	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCHO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{3|C<3>}	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCHO)(H){3|C<3>}	C(C[5]C[5]2C)(H)3	112.0155	5.905	2	112.0155	34.870	2	111.5615	14.243	4	111.5615	14.243	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{3|C<3>}	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CH3)(H){3|C<3>}	C(C[5]C[5]2C)(H)3	111.1075	2.652	2	111.1075	7.035	2	111.5615	14.243	4	111.5615	14.243	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]CC)(CH3)2	C[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]CC)(CH3)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]CC)(CH3)2{1|B<4>,1|C<3>,1|N<2>}	C[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]CC)(CH3)2{1|B<4>,1|C<3>,1|N<2>}	C(C[5]C[5,6]C[5]C)(H)3	113.4313	2.127	4	113.4313	4.522	4	113.4313	4.522	4	113.4313	4.522	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	3:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]HH)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]HH)(CH3){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[5]C)(H)2	113.4520	0.000	1	113.4520	0.000	1	113.4520	0.000	1	113.4520	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(CH3){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	112.4870	0.000	1	112.4870	0.000	1	110.3671	2.146	13	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6]HH)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6]HH)(CH3){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.9960	0.000	1	111.9960	0.000	1	110.3671	2.146	13	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]HH)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]HH)(CH3){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	109.5850	0.000	1	109.5850	0.000	1	110.3671	2.146	13	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)2{3|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.5873	0.696	4	110.5873	0.484	4	110.3671	2.146	13	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CHHN)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CHHN)(CH3){3|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.8810	0.158	2	110.8810	0.025	2	110.3671	2.146	13	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]HH)(CH3)2{3|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	109.1483	1.813	4	109.1483	3.286	4	110.3671	2.146	13	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	108.8730	0.000	1	108.8730	0.000	1	108.9207	0.125	3	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]O[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]O[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	108.9445	0.497	2	108.9445	0.247	2	108.9207	0.125	3	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)2{1|C<3>,1|H<1>,1|N<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]C)(H)3	112.6442	0.537	4	111.2463	2.097	52	111.4351	2.142	62	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)2{1|Ga<4>,1|C<3>,1|N<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]C)(H)3	110.9838	1.348	16	111.2463	2.097	52	111.4351	2.142	62	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)2{1|Rh<4>,1|C<3>,1|N<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]C)(H)3	111.2028	1.501	32	111.2463	2.097	52	111.4351	2.142	62	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]O[5])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]O[5])(C[5]O[5]HH)(CH3)2{1|C<3>,1|C<4>,1|N<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{1|C<4>,1|N<3>,1|O<2>}	C(C[5]N[5,5]C[5]C)(H)3	112.3919	1.312	8	112.3919	1.721	8	111.4351	2.142	62	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]Se[5])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]Se[5])(C[5]O[5]HH)(CH3)2{2|C<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{1|Se<2>,1|C<3>}	C(C[5]N[5,5]C[5]C)(H)3	112.5180	0.393	2	112.5180	0.155	2	111.4351	2.142	62	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,6,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6,6a]B[6,6,6a]C[5,6,6a])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,6,6a]CC)(O[5]C[5,6,6a])(H)2	C(C[5]N[5,6,6a]C[5]C)(H)3	C[5](N[5,6,6a]B[6,6,6a]C[5,6,6a])(C[5]O[5]HH)(CH3)2{1|B<4>,1|C<3>,1|C<4>,1|N<3>}	C[5](C[5]N[5,6,6a]CC)(O[5]C[5,6,6a])(H)2{2|B<4>}	C(C[5]N[5,6,6a]C[5]C)(H)3	110.7513	1.170	12	110.7513	1.368	12	110.7513	1.368	12	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]B[5a,6]C[5,6])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]B[5a,6]C[5,6])(C[5]O[5]HH)(CH3)2{1|C<3>,1|N<3>,2|O<2>}	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(H)2{1|B<4>,1|C<3>}	C(C[5]N[5,6]C[5]C)(H)3	110.8440	0.790	4	110.8440	0.623	4	111.1402	1.500	12	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[5,6]B[6])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]C[5,6]B[6])(C[5]O[5]HH)(CH3)2{1|C<3>,1|N<3>,2|F<1>}	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(H)2{1|B<4>,1|C<3>}	C(C[5]N[5,6]C[5]C)(H)3	112.4338	0.666	4	112.4338	0.444	4	111.1402	1.500	12	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CH3)2{1|C<4>,3|C<3>}	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(H)2{3|C<3>}	C(C[5]N[5,6]C[5]C)(H)3	110.1428	0.871	4	110.1428	0.759	4	111.1402	1.500	12	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6a]C[5,6a]B[6a])(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]N[5,6a]C[5]C)(H)3	C[5](N[5,6a]C[5,6a]B[6a])(C[5]O[5]HH)(CH3)2{1|B<4>,1|N<3>,2|C<3>}	C[5](C[5]N[5,6a]CC)(O[5]C[5,6a])(H)2{2|B<4>}	C(C[5]N[5,6a]C[5]C)(H)3	110.4274	0.890	8	110.4274	0.793	8	110.4274	0.793	8	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,5]H)(C[5]O[5]HH)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5,5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5,5]H)(C[5]O[5]HH)(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5,5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.8220	0.420	2	111.8220	0.176	2	111.8220	0.176	2	111.0739	2.056	112	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:2:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(CC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(CH3){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CC)(H)2	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6]HH)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6]HH)(CH3){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(C[6]C[6]2)(H)2	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	111.2753	0.198	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CHHN)(CH3)	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CHHN)(CH3){3|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	111.4140	0.530	2	111.4140	0.281	2	111.4140	0.281	2	111.2753	0.198	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2{1|C<3>,1|H<1>,1|N<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	111.7955	1.788	4	111.0474	2.491	8	111.0474	2.491	8	111.0474	2.491	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:1:1:	4:4:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2{1|Pd<4>,1|C<3>,1|N<3>}	C[5](C[5]N[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>}	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	110.2993	1.060	4	111.0474	2.491	8	111.0474	2.491	8	111.0474	2.491	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:2:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:S-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]HS)(CCHH)	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(SC[6a])(H)	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]HS)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(SC[6a])(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(CCHH)(H)2	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:3:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:N[6]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[6]O[5]H)(CCHH)2	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(N[6]C[6]2)(H)	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[6]O[5]H)(CCHH)2{2|C<4>,3|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	111.3550	3.758	2	111.3550	14.119	2	111.3550	14.119	2	111.3550	14.119	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:3:2:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]O[5]CO)(CH3)2	C[5](C[5]C[5]CC)(O[5]N[5])(CC[6a]O)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]O[5]CO)(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(O[5]N[5])(CC[6a]O)(OH){1|C<3>}	C(C[5]C[5]2C)(H)3	113.0675	1.027	2	113.0675	1.056	2	113.0675	1.056	2	113.0675	1.056	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:4:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(CH3)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)2{1|O<1>,2|C<3>}	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(CH3)(H){2|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	111.7000	3.077	4	111.7000	9.471	4	111.7000	9.471	4	111.6816	4.690	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(CH3)(H)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(CH3)2{1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.5630	1.943	4	111.5630	3.774	4	111.5630	3.774	4	111.6816	4.690	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H){1|C<3>}	C(C[5]C[5]2C)(H)3	111.6977	2.554	4	111.6977	6.521	4	111.7485	4.230	6	111.6816	4.690	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(O[5]N[5])(CC[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(O[5]N[5])(CC[5]HH)(H){1|C<3>}	C(C[5]C[5]2C)(H)3	111.8500	1.247	2	111.8500	1.556	2	111.7485	4.230	6	111.6816	4.690	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:4:4:	4:1:1:1:	O[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2{1|C<3>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|Mg<5>,1|C<3>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	114.8250	0.882	2	114.0527	1.428	11	114.0527	1.428	11	114.0527	1.428	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:2:4:4:	4:1:1:1:	O[5]-3:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2{1|O<2>,1|O<3>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|Mg<5>,1|O<2>,1|O<3>}	C(C[5]C[5]O[5]C)(H)3	113.8811	1.227	9	114.0527	1.428	11	114.0527	1.428	11	114.0527	1.428	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]N)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]N)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	111.9780	0.102	2	111.7103	1.152	4	111.7103	1.152	4	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]N)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,1|N<3>,2|C<3>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]N)(H)2{2|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	111.4425	1.777	2	111.7103	1.152	4	111.7103	1.152	4	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]H)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]H)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	111.7070	1.083	2	111.7070	1.174	2	111.4120	2.150	4	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]C)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)2{1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]C)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	111.1170	2.220	2	111.1170	4.930	2	111.4120	2.150	4	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(CH3){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.9880	0.000	1	110.9880	0.000	1	111.2242	0.823	6	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]CH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	112.5610	0.000	1	112.5610	0.000	1	111.2242	0.823	6	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CH3)2{1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.9490	0.810	4	110.9490	0.656	4	111.2242	0.823	6	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(C[5]N[5,5]O)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]CC)(C[5]N[5,5]O)(H)2{2|C<4>}	C(C[5]N[5,5]C[5]C)(H)3	112.1725	2.458	6	112.2424	2.836	12	112.2424	2.836	12	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5,5]CC)(C[5]N[5,5]O)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2{2|C<4>,2|O<1>}	C[5](C[5]N[5,5]CC)(C[5]N[5,5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]C)(H)3	112.3123	0.430	6	112.2424	2.836	12	112.2424	2.836	12	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5,6]CC)(C[5]N[5,6]O)(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]N[5,6]CC)(C[5]N[5,6]O)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,6]C[5]C)(H)3	111.9505	1.938	2	112.0510	4.696	4	112.0510	4.696	4	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5,6]CC)(C[5]N[5,6]O)(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CH3)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]N[5,6]CC)(C[5]N[5,6]O)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,6]C[5]C)(H)3	112.1515	3.208	2	112.0510	4.696	4	112.0510	4.696	4	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5]CC)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6]N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]N[5]CC)(C[5]N[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.0560	2.370	2	112.0560	5.618	2	111.4455	2.065	6	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2{1|C<4>,2|N<2>}	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.1403	1.093	4	111.1403	1.196	4	111.4455	2.065	6	111.7672	2.159	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:3:1:1:	C[5a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH)	C[5](C[5]C[5a]C[5]C)(N[5]C[5]C)(H)2	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5a]C[5]C)(N[5]C[5]C)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	111.6890	0.000	1	111.6890	0.000	1	111.6890	0.000	1	111.6890	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:3:2:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:C-2:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]CH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CN)(H)	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[5]C[5,6a]C[5]C)(CCCF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(CH3){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CCCF)(H)2	112.7520	0.000	1	112.7520	0.000	1	112.7520	0.000	1	110.3780	11.272	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]HS)(CCHH)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(H)2	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]HS)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(H)2{1|H<1>,1|S<2>,2|C<3>}	C(C[5]C[6a]C[5]2)(CCHH)(H)2	108.0040	0.000	1	108.0040	0.000	1	108.0040	0.000	1	110.3780	11.272	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,5a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]O)(OH)(H)	C(C[5]C[5,5a]C[5]C)(H)3	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HO)(CH3)2{1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]O)(OH)(H){1|C<3>,1|N<3>}	C(C[5]C[5,5a]C[5]C)(H)3	112.0595	0.234	2	112.0595	0.055	2	112.0595	0.055	2	111.6238	0.303	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:2:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]O[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(OH)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]O[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(OH)(H){2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(H)3	111.1880	0.307	2	111.1880	0.094	2	111.1880	0.094	2	111.6238	0.303	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H){2|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(H)3	109.8750	0.000	1	109.8750	0.000	1	109.8750	0.000	1	110.0530	0.063	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(CF3)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H)	C(C[5]C[6a]C[5]2)(F)3	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(CF3){3|C<3>,4|H<1>}	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[6a]C[5]2)(F)3	110.2310	0.000	1	110.2310	0.000	1	110.2310	0.000	1	110.0530	0.063	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:2:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(C[6a]C[6a]2)2(O[5]C[5,6a])	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(CH3){1|H<1>,6|C<3>}	C[5](C[5]C[5,6a]CC)(C[6a]C[6a]2)2(O[5]C[5,6a]){4|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	115.4930	0.000	1	115.4930	0.000	1	115.4930	0.000	1	115.4930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:2:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(C[6a]C[6a]2)2(O[5]C[5,6a])	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(CH3){1|H<1>,6|C<3>}	C[5](C[5]C[5,6a]CC)(C[6a]C[6a]2)2(O[5]C[5,6a]){4|H<1>,6|C<3>}	C(C[5]C[5,6a]C[5]C)(COO)(H)2	108.8790	0.000	1	108.8790	0.000	1	108.8790	0.000	1	108.8790	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:3:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C[6a]-3:B[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]N[5])(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]N[5])(CCHH)(CH3){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2){2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	114.5580	0.000	1	114.5580	0.000	1	114.5580	0.000	1	114.5580	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:3:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C[6a]-3:B[5]-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]N[5])(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]N[5])(CCHH)(CH3){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2){2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	108.9960	0.000	1	108.9960	0.000	1	108.9960	0.000	1	108.9960	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:B[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5]C)(H)3	114.4700	0.000	1	114.4700	0.000	1	114.4700	0.000	1	114.2770	0.074	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:4:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	114.0840	0.000	1	114.0840	0.000	1	114.0840	0.000	1	114.2770	0.074	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:4:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:B[5]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	109.2140	0.000	1	109.2140	0.000	1	109.2140	0.000	1	109.3470	0.035	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:3:4:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	109.4800	0.000	1	109.4800	0.000	1	109.4800	0.000	1	109.3470	0.035	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(CH3)(H)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2{1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	112.3125	2.695	2	112.3125	7.262	2	112.3125	7.262	2	111.9765	4.402	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CH3)(H)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	112.0965	1.066	2	112.0965	1.136	2	112.0965	1.136	2	111.9765	4.402	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(CH3)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(C[6]C[6]2H)(H)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(CH3)2{2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(C[6]C[6]2H)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	113.0795	1.242	2	113.0795	1.544	2	113.0795	1.544	2	111.9765	4.402	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]Ir)(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CH3)2{1|Ir<6>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]Ir)(CH3)(H){2|C<3>}	C(C[5]C[5]2C)(H)3	111.6430	1.928	2	111.6430	3.716	2	111.6430	3.716	2	111.9765	4.402	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{1|S<4>,2|C<3>}	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H){1|C<3>}	C(C[5]C[5]2C)(H)3	111.3637	3.181	4	111.3637	10.116	4	111.3637	10.116	4	111.9765	4.402	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:3:4:4:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]O[5])(C[5]N[5]CC)(CH3)2	C[5](C[5]N[5,5]CC)(N[5]C[5,5]H)(CH3)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]O[5])(C[5]N[5]CC)(CH3)2{1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]N[5,5]CC)(N[5]C[5,5]H)(CH3)2{1|H<1>,1|N<3>,1|O<2>}	C(C[5]N[5,5]C[5]C)(H)3	113.4444	1.989	12	113.4444	3.956	12	113.4444	3.956	12	113.4444	3.956	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HH)(CH3){1|H<1>,4|C<3>}	C[5](C[5]C[5]CC)2(H)2{1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	3:4:2:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HO)(CH3){2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	113.8950	0.485	2	113.8950	0.235	2	113.8950	0.235	2	113.8950	0.235	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2	C(C[5]C[5,5a]C[5]C)(H)3	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)2{1|C<4>,1|N<3>,3|C<3>}	C[5](C[5]C[5,5a]C[5a]C)(C[5]C[5,5a]CC)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5,5a]C[5]C)(H)3	111.7107	0.395	6	111.7107	0.156	6	111.7107	0.156	6	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3){2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	110.9600	0.431	2	110.9600	0.186	2	111.3733	0.549	15	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CH3)2{1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{2|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	111.4943	0.774	12	111.4943	0.599	12	111.3733	0.549	15	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,1|H<1>,4|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	110.7480	0.000	1	110.7480	0.000	1	111.3733	0.549	15	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)2{1|Br<1>,1|C<4>,3|C<3>}	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CC)(H)2{1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.5438	1.578	4	111.6789	0.993	56	111.6228	0.998	60	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)2{1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CC)(H)2{1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.7662	0.903	52	111.6789	0.993	56	111.6228	0.998	60	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[5,6a]3)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(CH3)2{1|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]3)(C[5]C[5,6a]CC)(H)2{6|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.8388	0.736	4	110.8388	0.541	4	111.6228	0.998	60	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.0590	0.545	4	111.0590	0.297	4	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HP)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|P<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HP)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.8120	1.891	2	111.8120	3.575	2	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	112.1420	0.701	6	110.6954	1.531	36	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.3365	0.948	20	110.6954	1.531	36	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|O<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.7678	1.042	4	110.6954	1.531	36	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|S<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.0583	2.042	4	110.6954	1.531	36	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{2|C<4>,3|C<3>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.0740	1.092	2	110.6954	1.531	36	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(H)2{6|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.3738	0.257	4	111.3738	0.066	4	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|Br<1>,1|C<4>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.3535	3.321	2	111.4605	1.338	12	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.7389	0.297	8	111.4605	1.338	12	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.4540	0.027	2	111.4605	1.338	12	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CH3)2{1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]CC)(H)2{4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.4893	0.182	3	111.4893	0.033	3	110.9899	1.358	61	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2	C[5](P[5]C[5,6a]IrC)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2{1|Ir<4>,1|C<4>,1|H<1>,2|C<3>}	C[5](P[5]C[5,6a]IrC)(C[5]C[5,6a]CC)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	110.5962	3.300	6	110.4211	8.222	8	110.1365	5.691	12	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2	C[5](P[5]C[5,6a]IrC)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2{1|Ir<4>,1|H<1>,3|C<3>}	C[5](P[5]C[5,6a]IrC)(C[5]C[5,6a]CC)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	109.8960	1.543	2	110.4211	8.222	8	110.1365	5.691	12	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2	C[5](P[5]C[5,6a]Mo2)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2{2|Mo<9>,1|H<1>,2|C<3>}	C[5](P[5]C[5,6a]Mo2)(C[5]C[5,6a]CC)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	109.8250	0.354	2	109.8250	0.125	2	110.1365	5.691	12	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2	C[5](P[5]C[5,6a]PdC)(C[5]C[5,6a]CC)(H)2	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2{1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C[5](P[5]C[5,6a]PdC)(C[5]C[5,6a]CC)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	109.3095	1.648	2	109.3095	2.717	2	110.1365	5.691	12	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CH3)2{1|C<4>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.2185	0.902	2	111.2185	0.813	2	111.2185	0.813	2	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[4]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[4]N[5])(C[5]C[5]HH)(CH3)2{1|C<2>,1|C<3>,2|C<4>,2|S<2>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.4240	1.649	2	110.5207	1.789	6	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[4]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[4]N[5])(C[5]C[5]HH)(CH3)2{2|Se<2>,1|C<2>,1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.5690	1.437	4	110.5207	1.789	6	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]N[5])(C[5]C[5]HH)(CH3)2{1|B<3>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.8070	0.533	2	110.8420	0.097	4	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]N[5])(C[5]C[5]HH)(CH3)2{2|Se<2>,1|C<2>,1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.8770	0.023	2	110.8420	0.097	4	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[6]N[5])(C[5]C[5]HH)(CH3)2{1|Cr<9>,1|C<3>,4|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.4712	0.797	4	110.2887	0.856	6	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[6]N[5])(C[5]C[5]HH)(CH3)2{2|Li<7>,1|C<3>,2|C<4>,2|C<5>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	109.9235	1.404	2	110.2887	0.856	6	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|O<2>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2C)(H)3	109.7745	0.091	2	110.3723	2.422	24	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CH3)2{1|N<3>,4|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2C)(H)3	109.6802	1.052	12	110.3723	2.422	24	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CH3)2{2|N<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2C)(H)3	111.3224	1.765	10	110.3723	2.422	24	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6]N[5])(C[5]C[5]HH)(CH3)2{2|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2C)(H)3	111.8370	0.000	1	111.8370	0.000	1	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HH)(CH3){1|H<1>,4|C<3>}	C[5](C[5]C[5]CC)2(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.6080	0.000	1	111.6080	0.000	1	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HO)(CH3){2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.4745	0.021	2	111.4745	0.000	2	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{2|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<3>}	C(C[5]C[5]2C)(H)3	111.9235	0.684	2	111.9235	0.468	2	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2{2|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2C)(H)3	112.8565	0.662	6	112.8565	0.438	6	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	111.2060	1.155	2	110.4926	0.831	10	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2{1|H<1>,1|O<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	110.3143	0.834	8	110.4926	0.831	10	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CO)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CH3)2{1|O<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CO)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.4750	0.577	2	109.4750	0.333	2	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]Si[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]Si[6]N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,4|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	109.4255	0.301	2	109.4255	0.090	2	110.7162	1.916	66	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]HO)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]HO)(CH3){1|N<3>,3|C<3>,4|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[5]HH)(H)2{1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5a]C[5]2)(H)3	109.8540	0.346	2	109.8540	0.120	2	109.8540	0.120	2	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6,6]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6,6]C[5]2)(H)3	C[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[6,6]C[5]2)(H)3	107.4280	0.000	1	107.4280	0.000	1	107.4280	0.000	1	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6]C[3x6]C[6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C[6])(H)3	C[5](C[6]C[3x6]C[6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C[6])(H)3	107.2550	0.000	1	107.2550	0.000	1	107.2550	0.000	1	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[3,5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[5a,6a]C[6a])(C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(CH3)	C[5](C[5]C[3,5]C[6a]C)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[6a]C[5])(H)3	C[5](C[6a]C[5a,6a]C[6a])(C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>}	C[5](C[5]C[3,5]C[6a]C)(C[5]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[3,5]C[6a]C[5])(H)3	109.7780	0.000	1	109.7780	0.000	1	109.7780	0.000	1	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){2|C<3>,2|O<2>,4|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]C[6a]C[5]2)(H)3	106.9280	0.000	1	106.9280	0.000	1	106.9280	0.000	1	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]B[5]HH)(CH3)2	C[5](B[5]C[5,5]Br2)(C[5]N[5,5]CC)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]B[5]HH)(CH3)2{2|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5](B[5]C[5,5]Br2)(C[5]N[5,5]CC)(H)2{1|C<3>,1|N<3>}	C(C[5]N[5,5]C[5]C)(H)3	113.1002	0.493	6	113.1002	0.243	6	113.2730	0.355	8	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]B[5]HH)(CH3)2	C[5](B[5]C[5,5]ClC)(C[5]N[5,5]CC)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]C[5])(C[5]B[5]HH)(CH3)2{1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](B[5]C[5,5]ClC)(C[5]N[5,5]CC)(H)2{1|C<3>,1|N<3>}	C(C[5]N[5,5]C[5]C)(H)3	113.7915	0.745	2	113.7915	0.554	2	113.2730	0.355	8	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]O[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CC)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,5]O[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|N<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CC)(H)2{1|H<1>,1|N<3>,1|O<2>}	C(C[5]N[5,5]C[5]C)(H)3	112.8325	1.692	4	112.8325	2.862	4	112.0639	3.890	8	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]CC)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(CH3)2{1|B<3>,2|C<3>,3|C<4>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]CC)(H)2{1|B<3>,1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]C)(H)3	110.1045	2.846	2	110.1045	8.100	2	112.0639	3.890	8	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]N[5,5]CC)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3){1|H<1>,1|O<1>,3|C<4>}	C[5](C[5]N[5,5]CC)(C[5]N[5,5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]C)(H)3	112.7540	0.000	1	112.7540	0.000	1	112.0639	3.890	8	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CC)(H)2	C(C[5]N[5,5]C[5]C)(H)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CC)(H)2{1|C<4>,3|C<3>}	C(C[5]N[5,5]C[5]C)(H)3	112.2180	0.000	1	112.2180	0.000	1	112.0639	3.890	8	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6]C[6]2)(C[5]N[5,6]CC)(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,6]HH)(CH3)2{1|Si<3>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]2)(C[5]N[5,6]CC)(H)2{1|Si<3>,1|C<3>,2|C<4>,5|H<1>}	C(C[5]N[5,6]C[5]C)(H)3	111.4910	2.031	2	111.4910	4.124	2	111.4910	4.124	2	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[3x6]C[5,6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]C[3x6]C[5,6])(C[5]C[5]HH)(CH3)2{2|C<3>,3|C<4>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2{2|C<3>}	C(C[5]N[5,6]C[5]C)(H)3	111.5840	1.281	4	111.5840	1.641	4	111.1978	1.491	6	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2	C(C[5]N[5,6]C[5]C)(H)3	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CH3)2{1|Si<3>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2{1|Si<3>,1|C<3>,1|H<1>}	C(C[5]N[5,6]C[5]C)(H)3	110.4255	0.862	2	110.4255	0.743	2	111.1978	1.491	6	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CH3)2{1|B<3>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CC)(H)2{1|C<3>,2|B<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.4285	1.679	2	111.4285	2.820	2	111.4285	2.820	2	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|As<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|As<2>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.0990	0.827	4	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|B<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.2225	1.428	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|B<6>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|B<6>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.2525	1.695	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Be<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Be<2>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.2380	0.328	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Be<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Be<3>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.7215	1.235	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|C<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<2>,1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.5840	0.501	8	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Ga<4>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Ga<4>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.2685	2.617	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Ga<4>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Ga<4>,1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.5845	0.882	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Ge<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Ge<2>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.1297	0.871	6	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,1|N<3>,3|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.4880	1.956	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,1|P<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,1|P<3>,3|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.0138	0.918	4	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.1990	1.062	4	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{2|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.5755	0.831	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Ni<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Ni<3>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.1680	1.162	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Ni<4>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Ni<4>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.6090	0.305	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Ni<4>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Ni<4>,1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.1625	0.134	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|O<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.7665	3.631	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|P<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,1|P<2>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.6360	1.024	7	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|P<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,1|P<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.7100	0.957	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|S<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,1|S<1>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.3940	0.342	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Si<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Si<2>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.3325	1.281	4	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Si<3>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Si<3>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.6895	1.204	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Si<4>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Si<4>,1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.3220	0.597	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{1|Si<4>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Si<4>,1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.3653	1.119	4	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{2|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.9455	1.801	2	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{2|C<4>,3|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.6225	1.350	12	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(CH3)2{2|C<4>,3|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{2|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.9938	0.637	4	112.3475	1.333	91	112.3475	1.333	91	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[4,5]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[4,5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[4,5]C[6a])(C[5]C[5]HH)(CH3)2{1|B<3>,2|C<4>,3|C<3>}	C[5](C[5]C[4,5]CC)(C[5]N[5]CC)(H)2{1|B<3>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.0755	2.271	2	111.0755	5.155	2	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(CH3)2{1|O<2>,2|C<4>,3|C<3>}	C[5](C[5]C[5,5]CC)(C[5]N[5]CC)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.8860	0.000	1	112.8860	0.000	1	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CH3)2{1|Li<6>,1|B<5>,1|C<3>,1|H<1>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<5>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.0045	1.685	2	112.2993	1.855	6	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CH3)2{2|H<1>,4|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.9468	0.685	4	112.2993	1.855	6	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Al<3>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<3>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.1782	1.150	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Al<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2750	1.308	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Al<4>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<4>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.9855	0.162	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Al<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.5138	1.898	8	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|As<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|As<2>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.0632	1.167	6	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<2>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.4430	1.314	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<3>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.2786	0.944	5	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.6839	1.190	64	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<4>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.0595	1.923	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.9360	0.999	32	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<5>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.0390	0.544	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Be<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Be<2>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.6999	0.944	8	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Be<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Be<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.0882	0.957	6	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|C<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<2>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.3156	0.969	16	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Co<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Co<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.7837	1.057	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Co<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Co<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.6520	0.799	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Cr<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cr<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.5203	0.668	3	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Cr<6>,1|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cr<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.8225	3.601	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Cu<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cu<2>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.0025	0.989	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Cu<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.5710	0.093	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Fe<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Fe<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.6332	0.933	12	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Fe<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Fe<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.0037	1.072	14	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Fe<5>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.8850	2.124	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ga<4>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ga<4>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.2514	0.795	14	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ga<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ga<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.3187	0.736	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ge<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ge<2>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.7155	0.600	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ge<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ge<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.2825	0.868	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]N[5]C)(H)3	111.5612	0.443	6	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	111.5830	0.734	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,1|P<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|P<3>}	C(C[5]C[5]N[5]C)(H)3	111.3460	0.356	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.4333	0.382	8	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,2|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.2020	1.468	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.1035	1.010	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ir<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ir<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.4370	0.762	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ir<6>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ir<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.0245	1.665	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ni<5>,2|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ni<5>,1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.0365	1.423	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	111.9540	1.517	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|P<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|P<2>}	C(C[5]C[5]N[5]C)(H)3	112.8512	0.934	10	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|P<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|P<4>}	C(C[5]C[5]N[5]C)(H)3	112.5924	1.641	12	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ru<5>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ru<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.8183	1.499	10	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Se<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Se<1>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.4940	0.860	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Si<3>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<3>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.4055	0.768	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Si<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.4821	1.370	14	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Si<4>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<4>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.2332	0.561	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Si<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.8199	1.514	22	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Sn<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Sn<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.5330	1.310	2	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ti<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ti<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.0987	1.261	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|Ti<5>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ti<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.7795	1.067	4	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{2|B<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,2|B<3>}	C(C[5]C[5]N[5]C)(H)3	111.1905	0.535	10	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{2|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.9597	0.858	24	112.2320	1.552	386	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CH3)2{1|B<4>,1|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2{1|B<4>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.9065	0.472	2	112.9065	0.222	2	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHI)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHI)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	113.3270	0.000	1	113.3270	0.000	1	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[6a]O[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]N[5]O[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[6a]O[5])(C[5]C[5]HH)(CH3)2{1|C<4>,1|N<3>,2|C<3>}	C[5](C[5]N[5]O[5]C)(C[5]N[5]CC)(H)2{3|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2235	0.639	2	112.2235	0.408	2	112.2349	1.549	400	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHI)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)2(I)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CHHI)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)2(I)	112.2890	0.000	1	112.2890	0.000	1	112.2890	0.000	1	111.8722	1.973	746	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(OC)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,1|H<1>,4|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5]C)(OC)(H)2	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	111.7092	4.277	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CHHN)(CHHO)	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]C)(OH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CHHN)(CHHO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(OH)(H)2	111.3330	0.000	1	111.3330	0.000	1	111.3330	0.000	1	111.7092	4.277	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]N[5,5]CC)(C[5]N[5,5]CH)(H)2	C(C[5]N[5,5]C[5]C)(OC)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3){1|H<1>,1|O<1>,3|C<4>}	C[5](C[5]N[5,5]CC)(C[5]N[5,5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]N[5,5]C[5]C)(OC)(H)2	113.7850	0.000	1	113.7850	0.000	1	113.2535	0.565	2	111.7092	4.277	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:2:1:1:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CC)(H)2	C(C[5]N[5,5]C[5]C)(OC)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]CC)(H)2{1|C<4>,3|C<3>}	C(C[5]N[5,5]C[5]C)(OC)(H)2	112.7220	0.000	1	112.7220	0.000	1	113.2535	0.565	2	111.7092	4.277	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CHHN)(CHHO)	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CHHN)(CHHO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	107.3470	0.000	1	107.3470	0.000	1	107.3470	0.000	1	109.0015	5.475	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[5a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH)	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]N[5]C)(H)2	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]N[5]C)(H)2{2|H<1>,5|C<3>}	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	109.0015	5.475	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:2:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO)	C[5](C[5]C[5]HO)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]HO)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	106.5420	0.000	1	106.5420	0.000	1	106.5420	0.000	1	106.5420	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:3:3:1:	N[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO)	C[5](C[5]C[5]HO)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]HO)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|H<1>,3|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{1|C<3>,1|C<4>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	110.8923	2.172	8	111.1288	1.755	24	110.6427	4.139	28	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|Cu<2>,1|Cu<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{1|C<3>,1|C<4>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	111.0265	0.534	4	111.1288	1.755	24	110.6427	4.139	28	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{2|C<3>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	111.9513	0.291	4	111.1288	1.755	24	110.6427	4.139	28	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|S<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{2|C<3>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	110.7832	0.565	4	111.1288	1.755	24	110.6427	4.139	28	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{2|Cu<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{1|C<3>,1|C<4>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	111.2275	0.722	4	111.1288	1.755	24	110.6427	4.139	28	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|P<3>,3|C<4>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2{2|C<3>}	C(C[5]C[5,6]C[5]C)(CH3)(H)2	107.7262	3.251	4	107.7262	10.568	4	110.6427	4.139	28	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Al<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.4530	0.433	8	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|B<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.1183	1.067	10	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|B<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	109.5389	0.885	12	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|B<5>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.0582	1.228	27	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Br<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.6240	1.928	4	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Ge<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.4078	0.726	12	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Ge<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	109.1780	0.936	12	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	111.8409	1.364	159	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	111.5067	0.674	4	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|P<2>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	109.9495	0.861	4	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|P<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.5890	0.834	4	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Si<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	110.9659	0.738	48	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5,6a]CC)2(H)2	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Si<4>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	109.7297	1.960	4	111.1186	2.109	308	111.1186	2.109	308	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]2H)(CCHH)	C[5](C[5]C[5,6a]C[6]C)(C[5]C[5,6a]HH)(H)2	C(C[5]C[5,6a]C[5]C[6])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]2H)(CCHH){2|C<3>,2|O<1>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6a]C[6]C)(C[5]C[5,6a]HH)(H)2{1|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C[6])(CH3)(H)2	111.9380	0.000	1	111.9380	0.000	1	111.9380	0.000	1	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|P<2>,1|P<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	111.9565	0.698	4	112.0413	0.314	6	110.7811	3.035	14	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|P<2>,1|P<4>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.2110	0.144	2	112.0413	0.314	6	110.7811	3.035	14	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6]N[5])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6]N[5])(C[5]C[5]HH)(CCHH)2{2|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	109.5815	1.941	6	109.5815	3.768	6	110.7811	3.035	14	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)2{2|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<3>}	C(C[5]C[5]2C)(CCHH)(H)2	110.5990	0.904	2	110.5990	0.817	2	110.7811	3.035	14	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[6a]C[5]2)(CCHO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[6a]C[5]2)(CCHO)(H)2	111.3790	0.000	1	111.3790	0.000	1	111.3790	0.000	1	111.0704	2.298	352	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:4:4:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3){2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{2|C<4>}	C(C[5]C[5,6]C[5]C)(CCHH)(CH3)(H)	112.4055	1.636	2	112.4055	2.675	2	112.4055	2.675	2	112.4055	2.675	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHO)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(OH)(H){1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	109.5730	0.000	1	109.5730	0.000	1	109.5730	0.000	1	110.8977	6.692	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H){1|C<3>}	C(C[5]C[5]2C)(H)3	111.9608	3.141	4	111.9608	9.864	4	111.9608	9.864	4	110.8977	6.692	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:2:1:	4:1:1:1:	C[5a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]HO)(CH3)	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]C[5]H)(OC)(H)	C(C[5]C[5a]C[5]2)(H)3	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]C[5]HO)(CH3){1|N<3>,3|C<3>,4|H<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[6a]C[5]H)(OC)(H){4|C<3>,4|H<1>}	C(C[5]C[5a]C[5]2)(H)3	109.4340	0.041	2	109.4340	0.002	2	109.4340	0.002	2	110.8977	6.692	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:2:1:	4:4:2:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHO)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]C)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(OH)(H){1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]C)(CH3)(OH)(H)	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CH3)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]HH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CH3)2{3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]HH)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	111.9960	0.929	2	111.9960	0.863	2	111.9960	0.863	2	109.8417	14.355	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:3:1:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(CF3)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H)	C(C[5]C[6a]C[5]2)(F)3	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(CF3){3|C<3>,4|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C(C[5]C[6a]C[5]2)(F)3	105.5330	0.000	1	105.5330	0.000	1	105.5330	0.000	1	109.8417	14.355	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H)	C(C[5]C[5,6a]C[5]C)(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2{1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(H)3	113.1485	8.230	2	113.1485	67.733	2	113.1485	67.733	2	113.0067	33.927	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	113.0067	33.927	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:2:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHO)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CHHO)(H)	C(C[5]C[5,6a]C[5]C)(OH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHO)2{2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CHHO)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(OH)(H)2	111.7362	1.906	4	111.7362	3.633	4	111.7362	3.633	4	111.7362	3.633	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:3:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN)	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(CHOO)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2C)(CHOO)(H)2	110.7060	0.000	1	110.7060	0.000	1	110.7060	0.000	1	111.8505	2.620	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[6a]C[5]2)(CCHO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){2|C<3>,6|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	C(C[5]C[6a]C[5]2)(CCHO)(H)2	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	111.8505	2.620	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:1:	4:4:4:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN)	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C(C[5]C[5,6a]C[5]C)(CH3)2(H)	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6,6]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(CH3)2	C(C[5]C[6,6]C[5]2)(H)3	C[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[6,6]C[5]2)(H)3	110.3190	0.000	1	110.3190	0.000	1	110.3190	0.000	1	110.4993	0.800	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[6]C[3x6]C[6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(CH3)2	C(C[5]C[5]2C[6])(H)3	C[5](C[6]C[3x6]C[6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5]2C[6])(H)3	109.7090	0.000	1	109.7090	0.000	1	109.7090	0.000	1	110.4993	0.800	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	3:4:4:4:	4:4:4:4:	4:1:1:1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CH3)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){2|C<3>,2|O<2>,4|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CH3)2{1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[6a]C[5]2)(H)3	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	110.4993	0.800	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:2:2:4:	4:1:1:1:	C[5]-4:O[5]-2:O[5]-2:C-4:	C[5]-4:O[5]-2:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]2C)(O[5]C[5])2(CH3)	C[5](C[5]O[5]2C)(O[5]C[5])2(CH3)	C(C[5]C[5]O[5]2)(H)3	C[5](C[5]O[5]2C)(O[5]C[5])2(CH3){2|C<4>,4|H<1>}	C[5](C[5]O[5]2C)(O[5]C[5])2(CH3){2|C<4>,4|H<1>}	C(C[5]C[5]O[5]2)(H)3	113.2770	0.000	1	113.2770	0.000	1	113.2770	0.000	1	112.7550	0.291	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:2:2:4:	4:1:1:1:	C[5]-4:S[5]-2:S[5]-2:C-4:	C[5]-4:S[5]-2:S[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3)	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3)	C(C[5]C[5]S[5]2)(H)3	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3){2|C<4>,4|H<1>}	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3){2|C<4>,4|H<1>}	C(C[5]C[5]S[5]2)(H)3	112.4940	0.416	2	112.4940	0.173	2	112.4940	0.173	2	112.7550	0.291	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(OC[5])(CH3)	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]O[5]CC)(O[5]C[5])(OC[5])(CH3){1|O<1>}	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2{1|O<1>}	C(C[5]C[5]O[5]O)(H)3	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:O-2:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(OC[6])(CCHH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(OC[6])(CCHH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CO)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]O[5]O)(CCHH)(H)2	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:1:1:	4:4:4:2:	C[5]-4:O-2:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(OC[5,3x6])(O[5]C[5])(CCCO)	C[5](C[5]C[5]CH)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CH3)2(OH)	C[5](C[5]C[5]HH)(OC[5,3x6])(O[5]C[5])(CCCO){1|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CO)(H)2{2|C<4>}	C(C[5]C[5]O[5]O)(CH3)2(OH)	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C[5](C[5]C[5]HI)(C[5]O[5]CO)(OC)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|C<4>,1|I<1>,2|H<1>}	C[5](C[5]C[5]HI)(C[5]O[5]CO)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	117.0260	0.000	1	117.0260	0.000	1	115.3725	4.470	12	115.3725	4.470	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OC)(H)	C(C[5]C[5]O[5]O)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(OC)(H)2	113.2287	2.877	3	113.2287	8.278	3	115.3725	4.470	12	115.3725	4.470	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OC)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OC)(H){2|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	116.1350	0.000	1	116.1350	0.000	1	115.3725	4.470	12	115.3725	4.470	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(OC[6])(CHHO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	115.9461	1.484	7	115.9461	2.202	7	115.3725	4.470	12	115.3725	4.470	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]C[5])2(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]2C)(C[5]N[5]O)(H)	C(C[5]C[5]O[5]2)(H)3	C[5](C[5]C[5]2H)(O[5]C[5])2(CH3){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]2C)(C[5]N[5]O)(H){2|H<1>,3|C<4>}	C(C[5]C[5]O[5]2)(H)3	114.1560	0.375	2	114.1560	0.140	2	114.1560	0.140	2	114.1560	0.140	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:3:1:	4:4:4:4:	C[5]-4:N[5]-2:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]2H)(N[5]C[5])(O[5]C[5])(CC3)	C[5](C[5]N[5]O[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H)	C(C[5]C[5]N[5]O[5])(CH3)3	C[5](C[5]C[5]2H)(N[5]C[5])(O[5]C[5])(CC3){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<1>}	C[5](C[5]N[5]O[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H){1|O<1>,3|C<3>}	C(C[5]C[5]N[5]O[5])(CH3)3	115.9670	0.000	1	115.9670	0.000	1	115.9670	0.000	1	115.9670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(O[5]C[5])2(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]2C)(H)	C(C[5]C[5]O[5]2)(H)3	C[5](C[5]C[5,6]C[5]H)(O[5]C[5])2(CH3){4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(C[5]O[5]2C)(H){4|C<4>,5|H<1>}	C(C[5]C[5]O[5]2)(H)3	111.4150	0.000	1	111.4150	0.000	1	111.4150	0.000	1	111.4150	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	3:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH){3|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]O[5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	115.5540	1.962	2	115.5540	3.848	2	115.5540	3.848	2	115.5540	3.848	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	3:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(C[5]N[5]2)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(H)2	C(C[5]C[5]2O[5])(CH3)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(C[5]N[5]2)(CCHH){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(H)2{1|H<1>,2|C<3>,2|N<3>}	C(C[5]C[5]2O[5])(CH3)(H)2	110.0090	0.000	1	110.0090	0.000	1	110.0090	0.000	1	110.0090	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-2:C-3:C-4:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(O[5]C[5])(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CN[5]O)(CH3){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	114.0780	0.000	1	114.0780	0.000	1	114.0780	0.000	1	114.0780	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	3:4:3:2:	4:1:1:1:	C[5]-4:O[5]-2:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5]O)(O[5]C[5,5])(C[5]C[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(OH)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6a]C[5]O)(O[5]C[5,5])(C[5]C[5]H)(CH3){1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(OH){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2O[5])(H)3	112.7370	0.000	1	112.7370	0.000	1	112.7370	0.000	1	112.7370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-3:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(F)3	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[6a]O)(CF3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(F)3	111.5330	0.000	1	111.5330	0.000	1	111.5330	0.000	1	111.5330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CN[5]O)(CHHO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(OH)(H)2	115.0560	0.000	1	115.0560	0.000	1	115.0560	0.000	1	115.0560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:3:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH)	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH){1|C<3>,1|C<4>}	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(CH3)(H)2	119.6630	0.000	1	119.6630	0.000	1	119.6630	0.000	1	119.6630	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:3:4:1:	4:3:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(CCO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CCCH)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(H){1|C<2>,2|H<1>,4|C<3>}	C(C[5]C[5]O[5]H)(CCO)2(H)	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:3:4:3:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]C)(O[5]C[5,6a])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5,6a]C[6a]C)(O[5]C[5,6a])(CCHH)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO){3|H<1>,4|C<3>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CN[5]HH)(H)	C[5](C[5]C[5a]N[5])(C[5]O[5]CH)(H)2	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CN[5]HH)(H){1|C<3>}	C[5](C[5]C[5a]N[5])(C[5]O[5]CH)(H)2{1|C<3>,1|S<2>}	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	113.1725	0.006	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	N[6]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CN[6]HH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(N[6]C[6,6a]C[6])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CN[6]HH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(N[6]C[6,6a]C[6])(C[5]C[5]O[5]H)(H)2	113.2260	0.000	1	113.2260	0.000	1	113.2260	0.000	1	113.1725	0.006	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(H)3	119.8640	0.000	1	115.8515	4.787	6	115.8515	4.787	6	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(H)3	115.3538	0.958	4	115.8515	4.787	6	115.8515	4.787	6	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{3|C<3>}	C(C[5]C[5]O[5]H)(H)3	113.8300	0.000	1	115.8515	4.787	6	115.8515	4.787	6	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)(H)	C[5](C[5]C[5,5]O)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)(H){1|O<1>,2|N<3>}	C[5](C[5]C[5,5]O)(C[5]O[5]CH)(H)2{2|N<3>}	C(C[5]C[5]O[5]H)(H)3	120.2280	0.000	1	120.2280	0.000	1	120.2280	0.000	1	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5a]HH)(O[5]C[5,5a])(CH3)(H)	C[5](N[5,5a]C[5,5a]C[5a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5,5a]HH)(O[5]C[5,5a])(CH3)(H){1|C<3>,1|N<2>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]O[5]CH)(H)2{1|N<2>,2|C<3>}	C(C[5]C[5]O[5]H)(H)3	115.9230	0.000	1	115.9230	0.000	1	115.9230	0.000	1	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CClHH)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CClHH)(H){3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{4|C<3>}	C(C[5]C[5]O[5]H)(Cl)(H)2	114.5750	0.000	1	114.5750	0.000	1	114.5750	0.000	1	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5,5])(CH3)(H)	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]HH)(O[5]C[5,5])(CH3)(H){3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(H)2{4|C<3>}	C(C[5]C[5]O[5]H)(H)3	115.7590	0.000	1	115.7590	0.000	1	115.7590	0.000	1	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:Se[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(Se[5]C[5,6a])(CBrHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]CH)(H)2	C(C[5]Se[5]C[5]H)(Br)(H)2	C[5](C[5]C[5,6a]HH)(Se[5]C[5,6a])(CBrHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]Se[5]C[5]H)(Br)(H)2	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	116.0290	4.565	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CN)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(H){1|C<3>,1|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CN)(H)2	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CHHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CHHO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.8440	0.000	1	113.8440	0.000	1	113.8440	0.000	1	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CN)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(CN)(H)2	116.1620	0.000	1	116.1620	0.000	1	116.1620	0.000	1	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(OS)(H)2	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5,5])(CHHO)(H)	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]N[5]HH)(O[5]C[5,5])(CHHO)(H){3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(H)2{4|C<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.6755	0.197	2	115.6755	0.039	2	114.2760	1.853	7	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.0060	0.000	1	114.0060	0.000	1	114.2760	1.853	7	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC[5a])(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(OC[5a])(H)2	113.2847	1.404	3	113.2847	1.971	3	114.2760	1.853	7	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.7210	0.000	1	114.7210	0.000	1	114.2760	1.853	7	114.4923	1.492	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	117.7340	0.000	1	117.7340	0.000	1	117.7340	0.000	1	113.8225	2.886	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHN)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHN)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(NCH)(H)2	113.5642	1.143	9	113.5642	1.306	9	113.5642	1.306	9	113.8225	2.886	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CN[5]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CN[5]HH)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	112.2360	0.000	1	112.2360	0.000	1	112.2360	0.000	1	113.8225	2.886	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:3:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]CH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]CH)(H){1|C<3>,1|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	116.6190	0.000	1	116.6190	0.000	1	116.6190	0.000	1	116.6190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCFF)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CCFF)(H)2	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	114.0914	2.571	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(CCCH)(H)2	113.0015	0.739	2	113.0015	0.546	2	113.8333	2.349	3	114.0914	2.571	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.4970	0.000	1	115.4970	0.000	1	113.8333	2.349	3	114.0914	2.571	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHS)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHS)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	114.0914	2.571	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:S-2:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHS)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	117.6170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5])(CCCH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.7920	0.180	2	114.7920	0.032	2	114.7920	0.032	2	116.4780	8.544	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]CH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]CH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	119.8500	0.000	1	119.8500	0.000	1	119.8500	0.000	1	116.4780	8.544	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){1|C<3>,1|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	116.0350	0.461	3	116.0350	0.213	3	115.7330	0.445	5	115.8422	0.746	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	115.2800	0.819	2	115.2800	0.670	2	115.7330	0.445	5	115.8422	0.746	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	116.5000	0.000	1	116.3395	0.601	4	115.9514	1.204	5	115.8422	0.746	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|N<3>,2|C<3>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	115.2000	0.000	1	116.3395	0.601	4	115.9514	1.204	5	115.8422	0.746	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	116.8290	0.033	2	116.3395	0.601	4	115.9514	1.204	5	115.8422	0.746	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	114.3990	0.000	1	114.3990	0.000	1	115.9514	1.204	5	115.8422	0.746	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CF3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CF3)(H){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(F)3	112.2900	0.000	1	112.2900	0.000	1	112.2900	0.000	1	113.7135	4.053	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CH3)(H){1|S<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|S<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	115.1370	0.000	1	115.1370	0.000	1	115.1370	0.000	1	113.7135	4.053	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:2:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CHHO)(H){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OH)(H)2	112.3510	0.000	1	112.3510	0.000	1	112.3510	0.000	1	112.3510	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CC3)(H)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(CC3)(H)2	115.2050	0.000	1	115.2050	0.000	1	115.2050	0.000	1	113.9143	3.254	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[5]FF)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)2(F)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[5]FF)(H){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)2(F)2	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	113.9143	3.254	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHH)(H)	C[5](N[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>}	C[5](N[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	111.8530	0.000	1	111.8530	0.000	1	111.8530	0.000	1	113.9143	3.254	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5a]O[5]H)(O[5]C[5])(CCHO)(H)	C[5](N[5a]C[5a,6a]N[5a])(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[5a]O[5]H)(O[5]C[5])(CCHO)(H){1|C<3>,1|N<2>,2|C<4>}	C[5](N[5a]C[5a,6a]N[5a])(C[5]O[5]CH)(O[5]C[5])(H){1|N<2>,2|C<3>,2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	114.5775	2.238	2	114.5775	5.009	2	114.5775	5.009	2	116.1432	7.967	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H)	C[5](N[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H){2|C<3>,2|C<4>}	C[5](N[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	118.9400	0.501	2	118.9400	0.251	2	117.1870	9.344	3	116.1432	7.967	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H)	C[5](N[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H){2|C<3>,2|C<4>}	C[5](N[6a]C[6a]2)(C[5]O[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	113.6810	0.000	1	113.6810	0.000	1	117.1870	9.344	3	116.1432	7.967	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:2:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(OH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	117.7825	0.193	2	117.7825	0.037	2	117.7825	0.037	2	117.7825	0.037	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]N[5]CH)(N[5]N[5])(CF3)(H)	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]N[5]CH)(N[5]N[5])(CF3)(H){1|C<3>}	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H){2|C<3>}	C(C[5]C[5]N[5]H)(F)3	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	115.0320	1.277	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(H)3	114.6445	0.448	2	114.6445	0.200	2	114.6445	0.200	2	115.0320	1.277	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]CH)(O[5]C[3x5])(CH3)(H)	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5,5]CH)(O[5]C[3x5])(CH3)(H){1|C<3>,2|C<4>}	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,3|C<4>}	C(C[5]C[5]O[5]H)(H)3	114.9560	0.000	1	114.9560	0.000	1	115.8180	1.486	2	115.0320	1.277	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(CH3)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(CH3)(H){1|C<3>,2|C<4>}	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(H)3	116.6800	0.000	1	116.6800	0.000	1	115.8180	1.486	2	115.0320	1.277	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(CH3)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(H)3	115.6055	0.052	2	115.6055	0.003	2	115.6055	0.003	2	115.0320	1.277	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	117.5590	0.000	1	117.5590	0.000	1	117.5590	0.000	1	117.5590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:1:	4:4:4:4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(O[5]N[5])(CC3)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CH3)3	C[5](C[5]C[5]CH)(O[5]N[5])(CC3)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	C(C[5]C[5]O[5]H)(CH3)3	117.0865	0.216	2	117.0865	0.047	2	117.0865	0.047	2	117.0865	0.047	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(OH)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CH3)(H){1|C<3>,1|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(OH){1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(H)3	115.3210	0.000	1	115.3210	0.000	1	115.3210	0.000	1	117.1125	6.419	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5](C[5]C[6a]C[5]O)(O[5]C[5])(CCl3)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(OH)	C(C[5]C[5]O[5]H)(Cl)3	C[5](C[5]C[6a]C[5]O)(O[5]C[5])(CCl3)(H){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(C[5]C[5]C)(OH){2|H<1>,3|C<3>}	C(C[5]C[5]O[5]H)(Cl)3	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1	117.1125	6.419	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:3:4:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:C-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]CC)(O[5]C[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3)	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]N[5]CC)(O[5]C[5])(CCCH)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3){1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CH3)2(H)	117.7190	0.000	1	117.7190	0.000	1	117.7190	0.000	1	117.7190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(CF3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(CF3)(H){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.3360	0.000	1	112.3360	0.000	1	112.3360	0.000	1	115.8295	3.644	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:F-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(F)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CF)(H)	C(C[5]C[5]O[5]F)(H)3	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(F){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CF)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]F)(H)3	118.3010	0.000	1	118.3010	0.000	1	118.3010	0.000	1	115.8295	3.644	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CH3)(H){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(H)3	117.9360	0.000	1	117.9360	0.000	1	117.9360	0.000	1	115.8295	3.644	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CH3)(H){3|C<3>}	C(C[5]C[5]O[5]H)(H)3	117.8945	0.808	2	117.8945	0.653	2	117.8945	0.653	2	115.8295	3.644	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(H)3	114.9159	0.790	8	114.9159	0.625	8	114.9159	0.625	8	115.8295	3.644	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5,5])(CH3)(H)	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5,5])(CH3)(H){3|C<3>}	C[5](N[5]C[5,5]C[6a])(C[5]O[5]CH)(CH3)(H){4|C<3>}	C(C[5]C[5]O[5]H)(H)3	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	115.8295	3.644	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:3:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]HH)(H)	C(C[5]C[5]N[5]H)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]HH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCC)(H)2	115.7825	0.135	2	115.7825	0.018	2	115.7825	0.018	2	115.7825	0.018	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5a]C[5]H)(O[5]C[5])(CCHH)(H)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]N[5a]C[5]H)(O[5]C[5])(CCHH)(H){2|C<3>,4|H<1>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]O[5]CH)(H){1|C<3>,2|N<2>,3|H<1>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	115.5755	3.423	2	115.5755	11.718	2	115.5755	11.718	2	115.5755	11.718	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(CH3)(H){2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(CH3)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(H)3	119.3290	0.020	2	119.3290	0.000	2	119.3290	0.000	2	118.8208	0.345	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(CH3)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6a]CC)(O[5]C[5,6a])(CH3)(H){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]CH)(CH3)2{1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(H)3	118.3125	0.008	2	118.3125	0.000	2	118.3125	0.000	2	118.8208	0.345	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:4:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(CN)(H)2	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C(C[5]C[5]O[5]H)(CN)(H)2	117.7170	0.000	1	117.7170	0.000	1	117.7170	0.000	1	117.7170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:4:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]N[5])(CC[5]HH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(O[5]N[5])(CC[5]HH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C(C[5]C[5]O[5]H)(C[5]C[5]2)(H)2	117.6350	0.000	1	117.6350	0.000	1	117.6350	0.000	1	117.6350	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	3:4:4:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	118.2810	0.000	1	118.2810	0.000	1	118.2810	0.000	1	118.2810	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,5])(CN[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5,5])(H)2	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5,5])(CN[5]HH)(H){2|C<3>}	C[5](C[5]O[5]CH)(O[5]C[5,5])(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	114.2623	1.009	3	114.2623	1.019	3	113.7135	1.884	4	113.7135	1.884	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CN[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CN[5]HH)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	112.0670	0.000	1	112.0670	0.000	1	113.7135	1.884	4	113.7135	1.884	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	3:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-3:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5,5,6]N[5])(C[5]C[5]O[5]H)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5,5,6]N[5])(C[5]C[5]O[5]H)(OC)(H)	113.2320	0.000	1	113.2320	0.000	1	113.2320	0.000	1	113.2320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(H)3	112.9455	2.210	4	112.8048	3.763	5	112.8048	3.763	5	113.8726	3.448	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(H)3	112.2420	0.000	1	112.8048	3.763	5	112.8048	3.763	5	113.8726	3.448	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5])(CH3)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]S[5]HH)(N[5]C[5])(CH3)(H){1|C<4>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(H)3	112.3465	0.334	2	112.3465	0.112	2	112.3465	0.112	2	113.8726	3.448	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]HH)(O[5]C[5,6])(CH3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(H)3	115.3912	0.995	6	115.3912	0.989	6	115.3912	0.989	6	113.8726	3.448	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)(H)	C[5](C[5]S[5]CH)(N[5]C[5])(H)2	C(C[5]C[5]S[5]H)(H)3	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)(H){1|S<2>}	C[5](C[5]S[5]CH)(N[5]C[5])(H)2{1|S<2>}	C(C[5]C[5]S[5]H)(H)3	113.1530	0.000	1	113.1530	0.000	1	113.1530	0.000	1	113.8726	3.448	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CHHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5])(CHHO)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.9823	1.359	3	113.6202	1.756	4	113.6202	1.756	4	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CHHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5])(CHHO)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(OH)(H)2	112.5340	0.000	1	113.6202	1.756	4	113.6202	1.756	4	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5])(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>}	C[5](C[5]O[5]CH)(N[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]O[5]H)(OC)(H)2	113.0780	0.000	1	113.0780	0.000	1	113.0780	0.000	1	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5,6])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.6777	1.468	3	114.6777	2.154	3	113.8451	2.577	19	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.0130	0.000	1	115.0130	0.000	1	113.8451	2.577	19	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(OC[6a])(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(OC[6a])(H)2	113.0681	1.529	7	113.6854	2.788	14	113.8451	2.577	19	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(OC[6a])(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OC[6a])(H)2	114.3027	1.677	7	113.6854	2.788	14	113.8451	2.577	19	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OS)(H)2	112.4150	0.000	1	112.4150	0.000	1	113.8451	2.577	19	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CHHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHS)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(SC)(H)2	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]S[5]HH)(S[5]C[5])(CHHO)(H)	C[5](C[5]S[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]S[5]H)(OC[6a])(H)2	C[5](C[5]S[5]HH)(S[5]C[5])(CHHO)(H){1|S<1>}	C[5](C[5]S[5]CH)(S[5]C[5])(H)2{1|S<1>}	C(C[5]C[5]S[5]H)(OC[6a])(H)2	112.6610	0.000	1	112.6610	0.000	1	112.6610	0.000	1	113.7250	2.142	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:Br-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CBrCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CBrCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(COS)(Br)(H)	111.5220	0.000	1	111.5220	0.000	1	111.5220	0.000	1	113.3603	1.879	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:F-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCFH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCFH)(H){2|C<3>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(CCH)(F)(H)	113.0855	1.377	2	113.0855	1.895	2	113.0855	1.895	2	113.3603	1.879	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCO)(H)2	115.1510	0.000	1	115.1510	0.000	1	115.1510	0.000	1	113.3603	1.879	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CN[6]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]O[5]H)(N[6]C[6]2)(H)2	C[5](C[5]O[5]HH)(O[5]C[5,6])(CN[6]HH)(H){2|C<3>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(N[6]C[6]2)(H)2	113.1180	0.000	1	113.1180	0.000	1	113.1180	0.000	1	113.3603	1.879	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]S[5]HH)(S[5]C[5])(CHHN)(H)	C[5](C[5]S[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]S[5]H)(NCC)(H)2	C[5](C[5]S[5]HH)(S[5]C[5])(CHHN)(H){1|C<3>}	C[5](C[5]S[5]CH)(S[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]S[5]H)(NCC)(H)2	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	113.3603	1.879	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:C-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	114.9347	3.141	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	117.1090	0.000	1	117.1090	0.000	1	115.5935	4.593	2	114.9347	3.141	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|N<3>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|C<4>,1|N<3>}	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	114.0780	0.000	1	114.0780	0.000	1	115.5935	4.593	2	114.9347	3.141	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:C-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	113.0320	0.000	1	113.0320	0.000	1	113.0320	0.000	1	114.9347	3.141	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5])(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	112.3200	0.000	1	112.3200	0.000	1	112.3200	0.000	1	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CClCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CClCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	113.7720	0.000	1	113.7720	0.000	1	113.7720	0.000	1	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:F-1:F-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCFF)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CBrFF)(F)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCFF)(H){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(CBrFF)(F)2	112.0380	0.228	2	112.0380	0.052	2	112.0380	0.052	2	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:O-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	112.9910	0.000	1	112.9910	0.000	1	112.9910	0.000	1	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]FF)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)2(F)2	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]FF)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)2(F)2	115.1880	0.000	1	115.1880	0.000	1	115.1880	0.000	1	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	112.6830	0.000	1	112.6830	0.000	1	112.6830	0.000	1	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2S)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(C[6]C[6]2S)(H)2	111.0150	0.000	2	111.0150	0.000	2	112.1720	4.016	3	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(H)2	114.4860	0.000	1	114.4860	0.000	1	112.1720	4.016	3	112.7546	1.926	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H){1|C<3>}	C[5](C[5]O[5]CH)(N[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	115.9410	0.000	1	115.9410	0.000	1	115.9410	0.000	1	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	113.7990	1.500	2	113.7990	2.251	2	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	114.0150	0.607	2	114.0150	0.368	2	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	112.2260	0.000	1	112.2260	0.000	1	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<3>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	115.9810	0.000	1	115.9810	0.000	1	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	112.9990	0.000	1	112.9990	0.000	1	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCHO)(OSi)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OSi)(H)	117.4440	0.000	1	117.4440	0.000	1	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CC[5]HN)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HN)(OC)(H)	118.9430	1.184	2	118.9430	1.401	2	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	114.4688	0.332	4	114.4688	0.110	4	115.0028	4.618	14	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	115.8980	0.273	3	115.8980	0.075	3	114.2745	3.145	10	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	111.9995	0.732	2	111.9995	0.536	2	114.2745	3.145	10	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[5]C[5]2H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(C[5]C[5]2H)(OH)(H)	113.5500	0.000	1	113.5500	0.000	1	114.2745	3.145	10	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)2(OC[5])(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]O[5]H)2(OC[5])(H)	114.8220	0.802	2	114.8220	0.643	2	114.2745	3.145	10	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)2(OH)(H)	113.9290	2.712	2	113.9290	7.357	2	114.2745	3.145	10	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]N[6]H)(OSi)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(C[6]C[6]N[6]H)(OSi)(H)	114.6755	0.087	2	114.6755	0.008	2	114.6887	0.004	3	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[6]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]H)(OH)(H)	114.7150	0.000	1	114.7150	0.000	1	114.6887	0.004	3	114.7425	3.442	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	114.2380	0.000	1	114.2380	0.000	1	114.1130	0.019	3	113.6342	0.930	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	114.0505	0.122	2	114.0505	0.015	2	114.1130	0.019	3	113.6342	0.930	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:S-4:N-3:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CHNS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CHNS)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	112.1980	0.000	1	112.1980	0.000	1	112.1980	0.000	1	113.6342	0.930	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(CCHH)2(H)	114.1863	1.462	6	114.1863	2.137	6	114.7015	2.283	51	114.7110	2.327	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.6366	1.441	23	114.7702	2.310	45	114.7015	2.283	51	114.7110	2.327	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9100	1.620	22	114.7702	2.310	45	114.7015	2.283	51	114.7110	2.327	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	112.9490	0.000	1	112.9490	0.000	1	114.8720	4.557	3	114.7110	2.327	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	114.4980	0.000	1	114.4980	0.000	1	114.8720	4.557	3	114.7110	2.327	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	117.1690	0.000	1	117.1690	0.000	1	114.8720	4.557	3	114.7110	2.327	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	116.1780	0.761	4	115.9017	0.462	7	115.9017	0.462	7	115.9017	0.462	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	115.5333	0.400	3	115.9017	0.462	7	115.9017	0.462	7	115.9017	0.462	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	115.1380	0.000	1	115.1380	0.000	1	115.1380	0.000	1	115.1380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:2:1:	4:4:4:4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-2:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]CH)(O[5]C[5])(CC3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H)	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	117.0690	0.000	1	117.0690	0.000	1	117.0690	0.000	1	117.0690	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5])(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]CH)(N[5]C[5])(CH3)(H){1|O<2>}	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|O<2>}	C(C[5]C[5]N[5]H)(H)3	115.6510	0.000	1	115.6510	0.000	1	115.6510	0.000	1	115.3308	1.842	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|C<4>}	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H){1|C<4>}	C(C[5]C[5]O[5]H)(H)3	114.7364	0.938	8	114.7364	0.880	8	114.7364	0.880	8	115.3308	1.842	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.1770	0.000	1	116.1210	1.782	2	116.8090	2.311	3	115.3308	1.842	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	117.0650	0.000	1	116.1210	1.782	2	116.8090	2.311	3	115.3308	1.842	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(COS)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(COS)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	118.1850	0.000	1	118.1850	0.000	1	116.8090	2.311	3	115.3308	1.842	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OS)(H)2	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(H)2	117.1790	0.000	1	117.1790	0.000	1	117.1790	0.000	1	117.1790	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	115.6890	0.000	1	115.6890	0.000	1	115.5860	0.318	3	115.5257	0.226	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	115.5345	0.787	2	115.5345	0.619	2	115.5860	0.318	3	115.5257	0.226	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHN)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)2(OH)(H)	115.3450	0.000	1	115.3450	0.000	1	115.3450	0.000	1	115.5257	0.226	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:2:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:O-2:O-2:	C[5](C[5]O[5]CH)(O[5]C[5])(CCOO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H)	C(C[5]C[5]O[5]H)(CF3)(OH)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCOO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CF3)(OH)2	112.1180	0.000	1	112.1180	0.000	1	112.1180	0.000	1	112.1180	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	114.9460	0.000	1	114.9460	0.000	1	114.7735	0.060	2	114.7735	0.060	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	114.6010	0.000	1	114.6010	0.000	1	114.7735	0.060	2	114.7735	0.060	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:3:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	C(C[5]C[5]O[5]H)(CF3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CF3)2(OH)	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H)	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H){2|C<4>}	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	116.9260	0.222	2	116.9260	0.049	2	116.9260	0.049	2	116.9260	0.049	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]B[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]B[5])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]B[5])(CH3)(H){1|C<3>}	C[5](C[5]O[5]CH)(O[5]B[5])(CH3)(H){1|C<3>}	C(C[5]C[5]O[5]H)(H)3	114.8335	1.008	2	114.8335	1.015	2	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5,5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5,5])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5,5])(CH3)(H){1|C<3>,1|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,5])(CH3)(H){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(H)3	116.8050	3.953	2	116.8050	15.624	2	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H){1|C<3>,1|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H){1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(H)3	116.7025	0.501	2	115.6185	0.905	6	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	115.0765	0.500	4	115.6185	0.905	6	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	116.1903	1.369	4	116.1903	1.874	4	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	117.7480	0.000	1	117.7480	0.000	1	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	116.0290	0.000	1	116.0290	0.000	1	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.1655	0.243	2	114.9937	0.118	3	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	114.6500	0.000	1	114.9937	0.118	3	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]P[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]P[5])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]P[5])(CH3)(H){1|O<1>,1|O<2>}	C[5](C[5]O[5]CH)(O[5]P[5])(CH3)(H){1|O<1>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	129.8455	0.827	2	129.8455	0.683	2	117.1523	19.718	21	117.1523	19.718	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CC)(H)2	115.6663	0.876	4	115.6663	0.768	4	115.6663	0.768	4	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHN)(H)	C(C[5]C[5]O[5]H)(NC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(NC)(H)2	113.7795	1.504	2	113.7795	2.262	2	113.6735	0.769	4	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H)	C(C[5]C[5]O[5]H)(NC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(NC)(H)2	113.5675	0.018	2	113.5675	0.000	2	113.6735	0.769	4	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHO)(H)	C(C[5]C[5]O[5]H)(OC[6a])(H)2	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OC[6a])(H)2	114.2855	1.277	4	114.2855	1.631	4	115.8768	3.266	12	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.9257	0.416	4	115.9257	0.173	4	115.8768	3.266	12	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.9590	0.000	1	116.9590	0.000	1	115.8768	3.266	12	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	118.8380	0.981	2	118.8380	0.963	2	115.8768	3.266	12	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.0410	0.000	1	115.0410	0.000	1	115.8768	3.266	12	115.3940	2.919	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:2:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:C-4:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	115.9153	1.444	3	115.9153	2.085	3	115.9153	2.085	3	115.9153	2.085	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CCN)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|H<1>}	C(C[5]C[5]O[5]H)(CCN)(H)2	115.3090	0.000	1	115.3090	0.000	1	115.8500	1.732	5	114.9326	2.879	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(H)2	114.8810	0.560	2	114.8810	0.314	2	115.8500	1.732	5	114.9326	2.879	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(H)2	117.0895	1.170	2	117.0895	1.370	2	115.8500	1.732	5	114.9326	2.879	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H)	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	113.7858	1.487	4	113.7858	2.212	4	113.7858	2.212	4	114.9326	2.879	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	119.4847	0.070	3	119.4847	0.005	3	118.3525	3.738	6	118.3525	3.738	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	118.5675	0.320	2	118.5675	0.103	2	118.3525	3.738	6	118.3525	3.738	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	114.5260	0.000	1	114.5260	0.000	1	118.3525	3.738	6	118.3525	3.738	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	115.1450	0.328	3	115.1450	0.108	3	115.1450	0.108	3	117.1658	9.119	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N-3:N-3:F-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CFNN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CFNN)(H)	C(C[5]C[5]O[5]H)(NOO)2(F)	C[5](C[5]O[5]CH)(O[5]C[5])(CFNN)(H){1|H<1>,1|O<2>}	C[5](C[5]O[5]CH)(O[5]C[5])(CFNN)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NOO)2(F)	120.1970	2.373	2	120.1970	5.631	2	120.1970	5.631	2	117.1658	9.119	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:3:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(O[5]C[5,5])(CC[6a]2O)(H)	C[5](C[5]O[5]CH)(O[5]C[5,5])(CC[6a]2O)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5,5])(CC[6a]2O)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,5])(CC[6a]2O)(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	117.7856	0.974	14	117.7856	0.949	14	117.5100	1.188	48	117.5100	1.188	48	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:3:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(O[5]C[5,6])(CC[6a]2O)(H)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CC[6a]2O)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CC[6a]2O)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5,6])(CC[6a]2O)(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	117.3965	1.128	34	117.3965	1.273	34	117.5100	1.188	48	117.5100	1.188	48	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]B[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]B[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C[5](C[5]O[5]CH)(O[5]B[5])(CCHH)(H){1|C<4>}	C[5](C[5]O[5]CH)(O[5]B[5])(CCHH)(H){1|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	118.1637	1.538	8	118.1637	2.365	8	117.2484	3.544	14	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	117.5540	0.115	2	117.5540	0.013	2	117.2484	3.544	14	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|H<1>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	116.2820	0.000	1	116.2820	0.000	1	117.2484	3.544	14	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CN[5]HH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CN[5]HH)(H)2	115.2090	0.000	1	115.2090	0.000	1	117.2484	3.544	14	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(CHHS)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHS)(H)2	113.1450	0.000	1	113.1450	0.000	1	117.2484	3.544	14	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	116.4230	0.000	1	116.4230	0.000	1	117.2484	3.544	14	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)2(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C(C[5]C[5]O[5]H)2(H)2	116.6540	0.000	1	116.6540	0.000	1	116.6540	0.000	1	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	116.8163	1.521	3	116.8163	2.312	3	116.8163	2.312	3	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H)	C(C[5]C[5]O[5]H)(NPtHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(NPtHH)(H)2	141.5245	2.169	2	141.5245	4.703	2	141.5245	4.703	2	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:P-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CHHP)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHP)(H)	C(C[5]C[5]O[5]H)(PC[6a]2Cu)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHP)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHP)(H){2|C<4>}	C(C[5]C[5]O[5]H)(PC[6a]2Cu)(H)2	117.2835	1.061	8	117.2835	1.126	8	117.2835	1.126	8	118.9249	43.117	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	120.7860	0.000	1	120.7860	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	119.7590	0.000	1	119.7590	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	115.9300	0.000	1	115.9300	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	111.8070	0.000	1	111.8070	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HN)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HN)(H){2|H<1>}	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	114.9490	0.000	1	114.9490	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	116.6060	0.000	1	116.6060	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	120.9530	0.000	1	120.9530	0.000	1	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	119.2600	0.778	2	119.2600	0.605	2	117.7011	9.555	9	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(C[5]N[5]S[5]H)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[5]N[5]S[5]H)(OC)(H)	114.5880	0.000	1	114.5880	0.000	1	114.4993	0.717	6	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HH)(H){2|C<4>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	114.7760	0.000	1	114.7760	0.000	1	114.4993	0.717	6	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OC)(H)	114.7090	0.000	1	114.7090	0.000	1	114.4993	0.717	6	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C(C[5]C[5]O[5]H)2(OH)(H)	115.7110	0.000	1	115.7110	0.000	1	114.4993	0.717	6	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	113.1620	0.000	1	113.1620	0.000	1	114.4993	0.717	6	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)2(OH)(H)	114.0500	0.000	1	114.0500	0.000	1	114.4993	0.717	6	116.4204	8.352	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	116.8630	0.000	1	116.8630	0.000	1	116.8630	0.000	1	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	112.5647	1.234	3	112.5647	1.523	3	115.1521	4.074	11	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	114.9090	0.240	2	114.9090	0.058	2	115.1521	4.074	11	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	115.7740	0.000	1	115.7740	0.000	1	115.1521	4.074	11	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	116.3785	0.067	2	116.3785	0.005	2	115.1521	4.074	11	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	116.9890	2.243	2	116.9890	5.031	2	115.1521	4.074	11	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CHHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	116.6520	0.000	1	116.6520	0.000	1	115.1521	4.074	11	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6]-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[6]HN)(H){2|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|H<1>}	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	115.0625	4.319	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	121.2100	0.313	4	121.2100	0.098	4	121.2100	0.098	4	120.0847	2.427	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:O-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(C[5]C[5]O[5]H)(CCFF)2(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCFF)2(O)	117.3370	0.000	1	117.3370	0.000	1	117.3370	0.000	1	120.0847	2.427	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N-4:C-4:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]O[5]H)(NRuHH)(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(C[5]C[5]O[5]H)(NRuHH)(CH3)(H)	119.2080	0.342	2	119.2080	0.117	2	119.2080	0.117	2	120.0847	2.427	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(C[5]C[5]O[5]H)(CCFF)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCFF)2(OH)	119.4911	1.271	9	119.4911	1.615	9	119.8291	1.912	19	119.8291	1.912	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(C[5]C[5]O[5]H)(CF3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CF3)2(OH)	120.4467	1.879	6	120.4467	3.530	6	119.8291	1.912	19	119.8291	1.912	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	119.6630	0.368	4	119.6630	0.135	4	119.8291	1.912	19	119.8291	1.912	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:2:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-2:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CHHN)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC)	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]O[5]CC)(O[5]C[5])(CHHN)(H){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(NCH)(H)2	118.2530	0.000	1	118.2530	0.000	1	118.2530	0.000	1	118.2530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:2:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CO)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CFFH)(OH)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CO)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CFFH)(OH){2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.6220	0.000	1	115.6220	0.000	1	115.6220	0.000	1	115.6220	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:3:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO)	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]O[5]CC)(O[5]C[5])(CCHH)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO){2|C<4>}	C(C[5]C[5]O[5]H)(CH3)(H)2	118.3080	0.000	1	118.3080	0.000	1	118.3080	0.000	1	118.3080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	119.0470	0.000	1	119.0470	0.000	1	119.0470	0.000	1	119.0470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:4:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	118.1040	0.000	1	118.1040	0.000	1	118.1040	0.000	1	118.1040	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|B<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|B<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.8040	0.385	3	118.1335	0.219	12	118.1335	0.219	12	118.1335	0.219	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	118.1690	0.544	6	118.1335	0.219	12	118.1335	0.219	12	118.1335	0.219	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	118.3920	0.221	3	118.1335	0.219	12	118.1335	0.219	12	118.1335	0.219	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5])(CH3)(H)	C[5](C[5]N[5]CH)(N[5]C[5]N)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]N[5]HH)(N[5]C[5])(CH3)(H){1|C<4>,1|N<3>}	C[5](C[5]N[5]CH)(N[5]C[5]N)(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(H)3	114.5685	1.497	2	114.5685	2.241	2	114.5685	2.241	2	114.8752	0.867	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CBrHH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CBrHH)(H){1|C<3>,1|S<4>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(H)2{1|C<3>}	C(C[5]C[5]O[5]H)(Br)(H)2	115.0140	1.324	2	115.0140	1.752	2	115.0140	1.752	2	114.8752	0.867	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]S[5]C)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(H){1|C<3>,2|O<1>}	C[5](C[5]O[5]CH)(N[5]S[5]C)(H)2{2|O<1>}	C(C[5]C[5]O[5]H)(H)3	115.0430	0.245	2	115.0430	0.060	2	115.0430	0.060	2	114.8752	0.867	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|O<1>,2|C<4>}	C[5](C[5]O[5]CH)(C[5]C[5]O)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	113.6568	5.231	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<2>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2{1|N<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.9080	0.000	1	116.9080	0.000	1	113.2743	5.086	6	113.6568	5.231	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]O[5]H)(OC[6a])(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(OC[6a])(H)2	112.5476	1.548	5	112.5476	2.397	5	113.2743	5.086	6	113.6568	5.231	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(S[5]C[5])(CHHO)(H)	C[5](C[5]S[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]S[5]H)(OH)(H)2	C[5](C[5]N[5]HH)(S[5]C[5])(CHHO)(H){1|N<2>,1|S<4>}	C[5](C[5]S[5]CH)(N[5]C[5]S)(H)2{1|N<2>}	C(C[5]C[5]S[5]H)(OH)(H)2	112.8450	0.000	1	112.8450	0.000	1	112.8450	0.000	1	113.6568	5.231	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(CCO)(H)2	114.5550	2.400	4	114.5550	5.759	4	114.5550	5.759	4	114.1715	3.822	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CN[6]HH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]N)(H)2	C(C[5]C[5]O[5]H)(N[6]C[6]2)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CN[6]HH)(H){1|N<2>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]N)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(N[6]C[6]2)(H)2	113.4045	0.260	2	113.4045	0.067	2	113.4045	0.067	2	114.1715	3.822	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-2:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5])(CCHH)(H){1|C<1>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	116.5610	0.000	1	116.5610	0.000	1	116.5610	0.000	1	116.5155	52.724	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,2|C<4>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CH3)(H)2	126.7040	0.000	1	126.7040	0.000	1	126.7040	0.000	1	116.5155	52.724	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[6]-4:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CN[6]HH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]N)(H)2	C(C[5]C[5]O[5]H)(N[6]C[6]2H)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CN[6]HH)(H){1|N<2>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]N)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(N[6]C[6]2H)(H)2	111.3985	1.414	2	111.3985	1.998	2	111.3985	1.998	2	116.5155	52.724	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,2|C<3>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	114.8670	0.000	1	114.8670	0.000	1	113.6997	0.671	4	113.6997	0.671	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H){3|C<4>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	113.3107	0.312	3	113.3107	0.097	3	113.6997	0.671	4	113.6997	0.671	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:1:1:	4:4:4:4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H)	C[5](C[5]S[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]S[5]H)(CH3)3	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H){1|H<1>,1|S<1>}	C[5](C[5]S[5]CH)(N[5]C[5]H)(H)2{1|S<1>}	C(C[5]C[5]S[5]H)(CH3)3	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:2:4:	4:4:3:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]2)(O[5]C[5])(CCHH)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>}	C[5](C[5]O[5]CH)(C[5]C[5]2)(O[5]C[5])(CCHH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	121.5670	0.000	1	121.5670	0.000	1	121.5670	0.000	1	121.5670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	115.6350	0.000	1	115.6350	0.000	1	114.5820	7.094	6	114.5820	7.094	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	112.6980	0.000	1	112.6980	0.000	1	114.5820	7.094	6	114.5820	7.094	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(COS)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(COS)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	119.1190	0.000	1	119.1190	0.000	1	114.5820	7.094	6	114.5820	7.094	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]Ru)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|Ru<6>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]Ru)(COO)(H){1|H<1>}	C(C[5]C[5]O[5]H)(H)3	112.4185	0.692	2	112.4185	0.479	2	114.5820	7.094	6	114.5820	7.094	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|S<4>,2|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H){2|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.2030	0.000	1	115.2030	0.000	1	114.5820	7.094	6	114.5820	7.094	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]N[5])(CHHO)(H)	C[5](C[5]O[5]CH)(C[5]N[5]C)(COO)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CHHO)(H){1|C<4>}	C[5](C[5]O[5]CH)(C[5]N[5]C)(COO)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	113.4170	2.294	2	113.4170	5.262	2	113.4170	5.262	2	113.4170	5.262	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:3:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCC)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)2(H)	118.3390	0.000	1	118.3390	0.000	1	118.3390	0.000	1	118.3390	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:N[5a]-3:C[5]-4:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]N[5a]H)(O[5]C[5,5])(CN[5a]HH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5a]C[5a]N[5a])(C[5]O[5]CH)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]N[5a]H)(O[5]C[5,5])(CN[5a]HH)(H){1|C<3>,1|N<2>,2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5a]C[5a]N[5a])(C[5]O[5]CH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	116.3580	0.000	1	116.3580	0.000	1	116.3580	0.000	1	116.3580	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5])(CF3)(H)	C[5](C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5])(CF3)(H){6|C<3>}	C[5](C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.8603	0.327	3	112.8603	0.107	3	113.1290	0.267	5	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5])(CF3)(H)	C[5](C[5,5]C[5,5]C[5]O[5])(C[6a]C[6a,6a]C[6a])(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5])(CF3)(H){1|O<2>,5|C<3>}	C[5](C[5,5]C[5,5]C[5]O[5])(C[6a]C[6a,6a]C[6a])(C[5]N[5]CH)(H){1|H<1>,1|O<1>,7|C<3>}	C(C[5]C[5]N[5]H)(F)3	113.1360	0.000	1	113.1360	0.000	1	113.1290	0.267	5	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5])(CF3)(H)	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5])(CF3)(H){1|S<2>,5|C<3>}	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<2>,1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(F)3	113.9280	0.000	1	113.9280	0.000	1	113.1290	0.267	5	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(CBrHH)(H)	C[5](C[5,5]C[5,5]C[5]O)(C[6a]C[6a]2)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(CBrHH)(H){1|C<4>,2|O<2>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]O)(C[6a]C[6a]2)(C[5]O[5]CH)(H){1|O<2>,4|C<3>,4|H<1>}	C(C[5]C[5]O[5]H)(Br)(H)2	115.5485	1.006	2	115.5485	1.012	2	115.5485	1.012	2	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:N-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]N[5])(CH3)(H)	C[5](C[5]O[5]CH)(C[5]N[5]O)(NH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HN)(O[5]N[5])(CH3)(H){1|O<1>}	C[5](C[5]O[5]CH)(C[5]N[5]O)(NH3)(H)	C(C[5]C[5]O[5]H)(H)3	119.2510	0.000	1	119.2510	0.000	1	119.2510	0.000	1	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CH3)(H){1|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(H){2|H<1>,5|C<3>}	C(C[5]C[5]O[5]H)(H)3	115.7180	1.203	2	115.7180	1.448	2	115.7180	1.448	2	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	114.9100	0.000	1	114.9100	0.000	1	116.9515	8.335	2	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|S<4>,2|C<4>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	118.9930	0.000	1	118.9930	0.000	1	116.9515	8.335	2	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5]Re)(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|Re<6>,1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5]Re)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	114.8530	0.000	1	114.8530	0.000	1	114.8530	0.000	1	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C[5](C[5]S[5]CH)(N[5]C[5]C)(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|C<4>,1|S<1>}	C[5](C[5]S[5]CH)(N[5]C[5]C)(CH3)(H){1|S<1>}	C(C[5]C[5]S[5]H)(H)3	116.5370	0.000	1	116.5370	0.000	1	116.5160	0.001	2	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C[5](C[5]S[5]CH)(N[5]C[5]H)(CH3)(H)	C(C[5]C[5]S[5]H)(H)3	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|H<1>,1|S<1>}	C[5](C[5]S[5]CH)(N[5]C[5]H)(CH3)(H){1|S<1>}	C(C[5]C[5]S[5]H)(H)3	116.4950	0.000	1	116.4950	0.000	1	116.5160	0.001	2	115.2811	4.294	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OS)(H)2	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	111.7655	0.039	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CHHS)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CHHO)(H)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CHHS)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(CHHO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(SC)(H)2	111.9050	0.000	1	111.9050	0.000	1	111.9050	0.000	1	111.7655	0.039	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCC)(H)2	114.8180	0.000	1	114.8180	0.000	1	114.8180	0.000	1	113.5380	2.014	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-3:F-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCFH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(COO)(F)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCFH)(H){1|C<3>,2|C<4>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(COO)(F)(H)	113.7840	0.000	1	113.7840	0.000	1	113.7840	0.000	1	113.5380	2.014	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCH)(H)2	112.0120	0.000	1	112.0120	0.000	1	112.0120	0.000	1	113.5380	2.014	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[3]HH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[3]HH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	115.4050	0.000	1	115.4050	0.000	1	115.4050	0.000	1	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCCO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(H)2	115.1030	0.000	1	115.1030	0.000	1	116.3577	7.561	6	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	116.3730	1.706	3	116.3730	2.912	3	116.3577	7.561	6	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CC[5]CO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CO)(H)2	120.8140	0.000	1	120.8140	0.000	1	116.3577	7.561	6	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	113.1100	0.000	1	113.1100	0.000	1	116.3577	7.561	6	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HS)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(H)2	113.9350	0.000	1	113.9350	0.000	1	113.9350	0.000	1	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHO)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	119.6030	0.000	1	119.6030	0.000	1	118.5250	2.324	2	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	117.4470	0.000	1	117.4470	0.000	1	118.5250	2.324	2	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H)	C[5](C[5]S[5]CH)(N[5]C[5]H)(CCHH)(H)	C(C[5]C[5]S[5]H)(CCHH)(H)2	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H){1|H<1>,1|S<1>}	C[5](C[5]S[5]CH)(N[5]C[5]H)(CCHH)(H){1|S<1>}	C(C[5]C[5]S[5]H)(CCHH)(H)2	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	116.7265	6.440	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	112.8900	0.000	1	112.8900	0.000	1	114.1074	2.156	14	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	111.5330	0.000	1	111.5330	0.000	1	114.1074	2.156	14	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	115.2338	1.062	4	115.2338	1.129	4	114.1074	2.156	14	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	115.1170	0.554	3	115.1170	0.307	3	114.1074	2.156	14	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<1>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	113.9820	0.000	1	113.3588	1.247	5	114.1074	2.156	14	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	113.2030	1.225	4	113.3588	1.247	5	114.1074	2.156	14	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H){1|C<4>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	114.7870	0.000	1	114.7870	0.000	1	114.7870	0.000	1	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	116.8770	0.000	1	116.8770	0.000	1	116.8770	0.000	1	114.3229	2.361	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	115.0090	0.615	8	115.0090	0.378	8	114.9738	0.342	9	114.9738	0.342	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,1|S<4>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	114.6920	0.000	1	114.6920	0.000	1	114.9738	0.342	9	114.9738	0.342	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|C<3>,2|C<4>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	115.5730	2.817	2	115.5730	7.936	2	115.5730	7.936	2	115.5730	7.936	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:3:4:3:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(COO){1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	117.3110	0.000	1	117.3110	0.000	1	117.3110	0.000	1	117.3110	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CC[5a]HH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CH)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CC[5a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CH)(H)2{1|C<4>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[3x5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[3x5,6]HH)(O[5]C[5,5,6])(CHHI)(H)	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)2(I)	C[5](C[5]C[3x5,6]HH)(O[5]C[5,5,6])(CHHI)(H){1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]O[5]CH)(H)2{1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]O[5]H)(H)2(I)	115.4528	1.015	4	115.4528	1.031	4	115.4528	1.031	4	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[4,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[4,5]HH)(O[5]C[4,5])(CH3)(H)	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[4,5]HH)(O[5]C[4,5])(CH3)(H){1|H<1>,1|S<4>,2|C<4>}	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]CH)(H)2{1|C<4>,1|S<4>,2|H<1>}	C(C[5]C[5]O[5]H)(H)3	116.0850	0.550	2	116.0850	0.303	2	116.0850	0.303	2	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(CBrHH)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(CBrHH)(H){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]O[5]CH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(Br)(H)2	114.2165	2.384	2	114.2165	5.682	2	114.2165	5.682	2	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	114.6870	0.000	1	115.1303	0.478	6	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	115.2190	0.734	5	115.1303	0.478	6	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	115.6995	0.510	2	115.6995	0.260	2	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]C[5,6]HS)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	C[5](C[5]C[5,6]HS)(C[5]O[5]CH)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	114.2150	0.000	1	114.2150	0.000	1	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]BrH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|Br<1>,1|C<3>,1|H<1>}	C[5](C[5]C[5]BrH)(C[5]O[5]CH)(H)2{1|C<3>}	C(C[5]C[5]O[5]H)(H)3	115.0705	0.052	2	115.0705	0.003	2	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	114.8820	0.000	1	114.8820	0.000	1	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(H)3	116.5810	0.000	1	116.5810	0.000	1	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CS)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<4>,1|O<1>,1|S<2>}	C[5](C[5]C[5]CS)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(H)3	114.0520	0.000	1	114.0520	0.000	1	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<3>}	C(C[5]C[5]O[5]H)(H)3	114.3980	2.942	2	118.4658	29.731	6	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.7495	0.284	2	118.4658	29.731	6	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|Re<6>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Re<6>}	C(C[5]C[5]O[5]H)(H)3	125.3520	0.000	1	118.4658	29.731	6	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|Ru<9>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Ru<9>}	C(C[5]C[5]O[5]H)(H)3	125.1480	0.000	1	118.4658	29.731	6	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	116.3270	0.000	1	116.1700	0.842	3	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.1840	0.000	1	116.1700	0.842	3	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(H)3	116.9990	0.000	1	116.1700	0.842	3	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HS)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5]C[5]HS)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	113.3310	0.000	1	113.3310	0.000	1	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(H)3	114.2150	0.000	1	114.2150	0.000	1	115.9561	8.952	25	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CHHI)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)2(I)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CHHI)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(H)2(I)	116.5200	0.000	1	116.5200	0.000	1	115.4035	2.493	2	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHI)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)2(I)	C[5](C[5]C[5]HH)(O[5]C[5])(CHHI)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(H)2(I)	114.2870	0.000	1	114.2870	0.000	1	115.4035	2.493	2	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)(O){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	117.4380	0.000	1	117.4380	0.000	1	117.4380	0.000	1	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:H-1:H-1:O-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(H)2(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(H)2(O)	111.4530	0.000	2	111.4530	0.000	2	115.7354	26.111	5	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:H-1:H-1:O-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(H)2(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|C<3>,1|N<2>}	C(C[5]C[5]O[5]H)(H)2(O)	115.9040	0.133	2	118.5903	21.658	3	115.7354	26.111	5	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:H-1:H-1:O-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(H)2(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(H)2(O)	123.9630	0.000	1	118.5903	21.658	3	115.7354	26.111	5	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]HH)(O[5]B[5,5])(CH3)(H)	C[5](N[5,5]B[5,5]C[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5,5]HH)(O[5]B[5,5])(CH3)(H){1|B<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](N[5,5]B[5,5]C[5]H)(C[5]O[5]CH)(H)2{1|B<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]H)(H)3	113.6620	0.006	2	113.6620	0.000	2	113.6620	0.000	2	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CH3)(H)	C[5](N[5]C[5]ZnC)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]HH)(O[5]C[5])(CH3)(H){1|Zn<5>,1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]ZnC)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	121.8820	0.000	1	121.8820	0.000	1	121.8820	0.000	1	115.8510	8.980	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	111.8670	0.502	2	111.8670	0.252	2	112.2290	0.286	4	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OS)(H)2	112.5910	0.286	2	112.5910	0.082	2	112.2290	0.286	4	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CHHO)(H)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CHHO)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]O[5]CH)(H)2{2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.3790	0.000	1	116.3790	0.000	1	115.3430	2.147	2	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CHHO)(H){1|O<2>,1|S<4>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]S)(C[5]O[5]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.3070	0.000	1	114.3070	0.000	1	115.3430	2.147	2	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:F-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]FH)(C[5]O[5]CH)(F)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]FH)(O[5]C[5])(CHHO)(H){1|F<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]FH)(C[5]O[5]CH)(F)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.9987	0.631	3	114.9987	0.398	3	115.3099	0.455	9	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:F-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(F)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]FH)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(F)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.4655	0.694	6	115.4655	0.482	6	115.3099	0.455	9	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-2:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CC)(Br)(H)	111.6940	0.000	1	111.6940	0.000	1	111.6940	0.000	1	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(H){1|H<1>,3|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	111.8370	0.000	1	111.8370	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(OSi)(H)2	114.7800	0.000	1	114.7800	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	117.4760	0.000	1	117.4760	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CHHO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CHHO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	117.4370	0.093	2	117.4370	0.009	2	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(H)2{1|N<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	117.8360	0.000	1	117.8360	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.3960	0.000	1	114.3960	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OSi)(H)2	114.2950	0.000	1	114.2950	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC[6a])(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<2>,1|H<1>}	C(C[5]C[5]O[5]H)(OC[6a])(H)2	113.4450	0.000	1	113.4450	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.4575	0.143	4	116.4575	0.020	4	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.8690	0.000	1	114.8690	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.7553	2.064	3	113.7553	4.261	3	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OS)(H)2	112.3000	0.000	1	112.3000	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HS)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5]C[5]HS)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	112.6955	0.650	2	112.6955	0.422	2	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.2490	0.000	1	114.2490	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H)	C[5](C[5]C[5]N[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]N[5]H)(C[5]O[5]CH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5]O[5]H)(OC)(H)2	112.5180	0.000	1	112.5180	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H)	C[5](C[5]C[5]N[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OC[5])(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]N[5]H)(C[5]O[5]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(OC[5])(H)2	112.2710	0.000	1	112.2710	0.000	1	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H)	C[5](C[5]C[5]N[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]N[5]H)(C[5]O[5]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(OS)(H)2	116.4955	0.538	2	116.4955	0.290	2	114.8250	4.068	25	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:I-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HI)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)(I)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HI)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)(I){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OSi)(H)2	122.5470	0.000	1	122.5470	0.000	1	117.8440	18.999	3	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:I-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HI)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(I)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HI)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(I){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	113.9400	0.000	1	113.9400	0.000	1	117.8440	18.999	3	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:I-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HI)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(I)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HI)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(I){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	117.0450	0.000	1	117.0450	0.000	1	117.8440	18.999	3	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]FH)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|F<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]FH)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	112.8950	0.000	1	112.8950	0.000	1	114.7200	9.121	6	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.9525	3.708	4	114.9525	13.752	4	114.7200	9.121	6	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.6150	0.000	1	115.6150	0.000	1	114.7200	9.121	6	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]CH)(F)2	C(C[5]C[5]S[5]H)(OC)(H)2	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]S[5]CH)(F)2{2|H<1>}	C(C[5]C[5]S[5]H)(OC)(H)2	111.6640	0.000	1	111.6640	0.000	1	112.5275	1.491	2	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]S[5]CH)(F)2	C(C[5]C[5]S[5]H)(OC)(H)2	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]S[5]CH)(F)2{2|H<1>}	C(C[5]C[5]S[5]H)(OC)(H)2	113.3910	0.000	1	113.3910	0.000	1	112.5275	1.491	2	114.7426	5.224	52	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-2:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CC)(OH)(H)	113.6135	1.034	2	113.6135	1.070	2	113.6135	1.070	2	113.6135	1.070	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:2:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Se-2:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CSeCH)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CSeCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	113.5755	0.351	2	113.5755	0.124	2	113.5755	0.124	2	113.5755	0.124	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(CC[6a]HH)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(CC[6a]HH)(H){1|C<2>,1|C<4>,1|N<2>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CH)(H)2{1|C<4>,1|N<2>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CC[6a]HH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CC[6a]HH)(H){1|C<2>,1|C<4>,1|N<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]CH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.3870	0.000	1	114.3870	0.000	1	114.3870	0.000	1	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]HH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]HH)(H){2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(H)2{1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	112.7570	0.000	1	112.7570	0.000	1	112.7570	0.000	1	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:N[6a]-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CN[6a]HH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(N[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CN[6a]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(N[6a]C[6a]2)(H)2	111.5660	0.000	1	111.5660	0.000	1	111.5660	0.000	1	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(CCC)(H)2	113.2780	0.000	1	113.2780	0.000	1	114.2835	2.022	2	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(CNO)(H)2	115.2890	0.000	1	115.2890	0.000	1	114.2835	2.022	2	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(NCC)(H)2	112.3990	0.000	2	112.3990	0.000	2	117.1258	16.622	15	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(NCH)(H)2	119.8194	2.844	9	118.5957	13.961	11	117.1258	16.622	15	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(NCH)(H)2	113.0890	0.873	2	118.5957	13.961	11	117.1258	16.622	15	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NRuC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(NRuC)(H)2	112.7440	0.000	1	112.7440	0.000	1	117.1258	16.622	15	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHN)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCC)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHN)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(H)2{3|C<3>}	C(C[5]C[5]O[5]H)(NCC)(H)2	114.7920	0.000	1	114.7920	0.000	1	117.1258	16.622	15	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CN[6]HH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(N[6]C[6]2)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CN[6]HH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(N[6]C[6]2)(H)2	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(SC[6a]O)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHS)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(SC[6a]O)(H)2	112.9400	0.795	2	112.9400	0.632	2	112.9400	0.632	2	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]B[5,5])(CHHN)(H)	C[5](N[5]B[5,5]CC)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCC)(H)2	C[5](C[5]N[5]HH)(O[5]B[5,5])(CHHN)(H){2|C<4>,2|O<2>}	C[5](N[5]B[5,5]CC)(C[5]O[5]CH)(H)2{2|O<2>}	C(C[5]C[5]O[5]H)(NCC)(H)2	111.5620	0.000	1	111.5620	0.000	1	113.6267	3.385	3	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHN)(H)	C[5](N[5]C[5]CuH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NCuC)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHN)(H){1|Cu<6>,1|C<3>,2|H<1>}	C[5](N[5]C[5]CuH)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(NCuC)(H)2	114.2260	0.000	1	114.2260	0.000	1	113.6267	3.385	3	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHN)(H)	C[5](N[5]C[5]NiH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NNiC)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHN)(H){1|Ni<6>,1|C<3>,2|H<1>}	C[5](N[5]C[5]NiH)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(NNiC)(H)2	115.0920	0.000	1	115.0920	0.000	1	113.6267	3.385	3	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H)	C[5](N[5]C[5]NiC)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(ONiH)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|Ni<6>,1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]NiC)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(ONiH)(H)2	115.3035	0.060	2	115.3035	0.004	2	115.3035	0.004	2	115.4821	12.114	29	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	115.7383	1.000	6	115.7383	1.000	6	114.9936	1.493	10	114.9936	1.493	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	113.7240	0.000	1	113.7240	0.000	1	114.9936	1.493	10	114.9936	1.493	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(COO)(OH)(H)	113.9273	0.205	3	113.9273	0.042	3	114.9936	1.493	10	114.9936	1.493	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:2:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCOO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(COO)(OH)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCOO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(COO)(OH)2	115.3930	0.000	1	115.3930	0.000	1	115.3930	0.000	1	115.3930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:N[5]-3:H-1:	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2	C(C[5]C[5]S[5]H)(N[5]C[5]2)2(H)	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2{2|H<1>}	C(C[5]C[5]S[5]H)(N[5]C[5]2)2(H)	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CCHH)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CHHN)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CCHH)(H){1|C<4>,2|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CHHN)(H)2	115.7520	0.000	1	115.7520	0.000	1	115.2385	0.527	2	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]N[5])(CCHH)(H)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5])(CCHH)(H){3|C<4>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]O[5]CH)(H)2{2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	114.7250	0.000	1	114.7250	0.000	1	115.2385	0.527	2	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.7470	0.000	1	115.7470	0.000	1	115.7470	0.000	1	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]BrH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(Br)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]BrH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(Br)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	115.9460	0.000	1	115.9460	0.000	1	115.9460	0.000	1	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]ClH)(O[5]C[5,5])(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(Cl)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(Cl)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	111.9310	0.000	1	111.9310	0.000	1	119.4532	14.227	6	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(Cl)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(Cl)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	120.4967	0.892	3	120.4967	0.795	3	119.4532	14.227	6	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(Cl)(H)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(Cl)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	121.6490	0.222	2	121.6490	0.049	2	119.4532	14.227	6	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CBrCH)(H)	C[5](C[5]C[5,5]BrH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CBrCH)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,5]BrH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	111.9370	0.000	1	111.9370	0.000	1	116.3595	5.233	11	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C[5](C[5]C[5]BrH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|Br<1>,1|C<4>,2|H<1>}	C[5](C[5]C[5]BrH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	112.6570	0.000	1	112.6570	0.000	1	116.3595	5.233	11	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C[5](C[5]C[5]ClH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|Cl<1>,1|C<4>,2|H<1>}	C[5](C[5]C[5]ClH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	118.0494	0.427	5	118.0494	0.182	5	116.3595	5.233	11	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	116.0330	0.000	1	116.0330	0.000	1	116.3595	5.233	11	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	116.3603	1.406	3	116.3603	1.976	3	116.3595	5.233	11	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHH)(H)	C[5](C[5]C[5,5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHH)(H){1|C<3>,1|H<1>,2|O<2>}	C[5](C[5]C[5,5]HO)(C[5]O[5]CH)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	113.9470	0.000	1	113.9470	0.000	1	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCCO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CCCO)(H)2	111.7751	1.038	8	111.7751	1.077	8	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.0300	0.000	1	114.9385	0.017	2	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	114.8470	0.000	1	114.9385	0.017	2	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	116.5890	0.000	1	116.5890	0.000	1	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	116.8135	0.207	2	116.8135	0.043	2	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	113.6665	0.392	4	113.6665	0.153	4	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5a]C[5]H)(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	116.0330	0.348	2	116.0330	0.121	2	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C[5](C[5]C[6]N[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[6]HO)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[6]N[5]H)(C[5]O[5]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(CC[6]HO)(H)2	116.1973	0.412	3	116.1973	0.170	3	114.0680	4.341	23	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHI)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC3)(H)(I)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHI)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC3)(H)(I)	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:O-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)(O)	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HH)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)2(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HH)(H){1|H<1>,2|C<4>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2{1|C<4>}	C(C[5]C[5]O[5]H)2(H)2	114.6070	0.000	1	114.6070	0.000	1	114.6070	0.000	1	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NFeCC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(NFeCC)(H)2	113.2300	0.902	2	113.2300	0.814	2	112.4035	1.460	4	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NC3)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(NC3)(H)2	110.9320	0.000	1	111.5770	0.832	2	112.4035	1.460	4	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NC3)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHN)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{2|C<3>}	C(C[5]C[5]O[5]H)(NC3)(H)2	112.2220	0.000	1	111.5770	0.832	2	112.4035	1.460	4	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(H)2	C(C[5]C[5]S[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H){2|H<1>}	C[5](C[5]S[5]CH)(C[5]S[5]HH)(H)2	C(C[5]C[5]S[5]H)(CCHH)(H)2	113.0050	1.819	2	113.0050	3.308	2	113.0050	3.308	2	115.1439	8.116	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	113.0020	0.000	1	113.0020	0.000	1	115.6373	5.210	3	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCHO)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]O[5]CH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	116.9550	0.057	2	116.9550	0.003	2	115.6373	5.210	3	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]2O)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCCO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]2O)(C[5]O[5]CH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CCCO)(OH)(H)	116.5930	2.047	5	116.5930	4.190	5	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	116.0450	0.000	1	116.0450	0.000	1	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	114.9853	2.616	3	114.9853	6.843	3	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	116.5850	0.000	1	116.5850	0.000	1	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	117.2075	0.764	2	117.2075	0.584	2	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	116.3220	0.040	2	115.0396	1.716	5	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	114.1847	0.831	3	115.0396	1.716	5	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OSi)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(OSi)(H)	114.3010	0.000	1	114.3010	0.000	1	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	111.2730	0.000	1	111.2730	0.000	1	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	113.6400	0.000	1	113.6400	0.000	1	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	116.6840	1.179	2	116.6840	1.391	2	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	114.2720	0.000	1	114.2720	0.000	1	115.5225	3.704	23	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HO)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HO)(H){1|H<1>,2|C<4>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2{1|C<4>}	C(C[5]C[5]O[5]H)2(OH)(H)	115.7520	0.000	1	115.7520	0.000	1	115.7520	0.000	1	115.5438	3.538	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:2:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-2:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	115.0320	0.000	1	115.0320	0.000	1	115.0320	0.000	1	115.0320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	115.1600	0.260	5	115.1600	0.068	5	115.1600	0.068	5	115.1592	0.054	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHN)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	115.1550	0.000	1	115.1550	0.000	1	115.1550	0.000	1	115.1592	0.054	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:3:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	114.5320	0.000	1	114.5320	0.000	1	114.5320	0.000	1	114.5320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:I-1:	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCCI)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(I)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCCI)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]H)(CH3)2(I)	116.6463	1.520	3	116.6463	2.311	3	116.6463	2.311	3	116.7965	0.758	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:Cl-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CClCC)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C[5](C[5]C[5]HH)(O[5]C[5])(CClCC)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(Cl)	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	116.7965	0.758	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5a]C[5]H)(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	117.0720	0.000	1	117.0720	0.000	1	117.0720	0.000	1	116.7965	0.758	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(O)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(O)	117.2270	0.000	1	117.2270	0.000	1	117.2270	0.000	1	116.7965	0.758	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	117.1800	0.000	1	117.1800	0.000	1	116.8055	0.281	2	116.7965	0.758	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	116.4310	0.000	1	116.4310	0.000	1	116.8055	0.281	2	116.7965	0.758	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,3x6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,3x6]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,3x6]HH)(O[5]C[5,6])(CCCO)(H){1|C<3>,2|C<4>}	C[5](C[5,3x6]C[3x6]2C[5,6])(C[5]O[5]CH)(H)2{2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	116.5600	0.000	1	116.5600	0.000	1	116.5600	0.000	1	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CCCO)(H){1|C<4>,2|C<3>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]O[5]CH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	114.4773	0.261	3	114.4773	0.068	3	114.4773	0.068	3	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	115.2830	0.000	1	115.2830	0.000	1	115.2830	0.000	1	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	117.1770	0.000	1	117.1770	0.000	1	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	115.6475	1.397	2	115.6475	1.950	2	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)2(OH)	115.2540	0.000	1	115.2540	0.000	1	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	117.0790	0.000	1	117.0790	0.000	1	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	116.7230	0.000	1	116.8159	1.407	25	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	117.3245	0.498	6	116.8159	1.407	25	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5]O[5]H)(CH3)2(OH)	116.6516	1.339	18	116.8159	1.407	25	116.7068	1.404	30	116.4708	1.643	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC3)(H)	C[5](C[5,6]C[3,6]C[5,6]C)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(CH3)3	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[3,6]C[5,6]C)(C[5]O[5]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(CH3)3	118.3720	0.000	1	118.3720	0.000	1	118.3720	0.000	1	118.3720	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	116.9553	3.888	3	116.9553	15.115	3	115.4121	7.361	7	115.4121	7.361	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	114.2548	0.691	4	114.2548	0.478	4	115.4121	7.361	7	115.4121	7.361	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHI)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(H)2(I)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHI)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)2(I)	113.1000	0.000	1	113.1000	0.000	1	113.1000	0.000	1	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(Br)(H)2	114.1670	0.000	1	114.1670	0.000	1	114.1670	0.000	1	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(Cl)(H)2	113.7625	0.234	2	113.7625	0.055	2	113.8340	0.031	4	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(Cl)(H)2	113.9055	0.128	2	113.9055	0.016	2	113.8340	0.031	4	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.2415	2.724	2	115.2415	7.423	2	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.5550	0.000	1	115.5550	0.000	1	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CS)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|C<4>,1|O<1>,1|S<3>}	C[5](C[5]C[5]CS)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	116.6010	0.000	1	116.6010	0.000	1	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	113.3790	0.000	1	113.3790	0.000	1	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HI)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|C<4>,1|I<1>,2|H<1>}	C[5](C[5]C[5]HI)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	115.8900	0.000	1	115.8900	0.000	1	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	115.0250	0.868	2	115.0250	0.754	2	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	115.3725	0.088	2	114.9070	0.654	3	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(H)3	113.9760	0.000	1	114.9070	0.654	3	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HS)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(H){1|H<1>,1|O<1>,1|S<2>}	C[5](C[5]C[5]HS)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	117.1740	0.000	1	117.1740	0.000	1	115.3211	1.764	12	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:O-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(H)2(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(H)2(O)	122.6960	0.000	2	122.6960	0.000	2	122.6960	0.000	2	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CH3)(H)	C[5](C[6]C[5,6]O[6]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[6]C[5,6]O[6]H)(C[5]O[5]CH)(O[5]C[5])(H){1|Si<4>,1|O<2>,4|C<4>}	C(C[5]C[5]O[5]H)(H)3	117.8120	0.000	1	117.8120	0.000	1	117.8120	0.000	1	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-1:	C[5,5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5,6]HO)(O[5]C[5,6])(CH3)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]O[5]CO)(OC)(H)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5,5,6]HO)(O[5]C[5,6])(CH3)(O){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]O[5]CO)(OC)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]O)(H)3	114.7800	0.000	1	114.7800	0.000	1	114.7800	0.000	1	115.6564	7.020	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:F-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F)	C[5](C[5]C[5]FH)(C[5]O[5]CF)(OH)(H)	C(C[5]C[5]O[5]F)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F){1|F<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]FH)(C[5]O[5]CF)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]F)(OH)(H)2	117.5680	0.000	1	117.5680	0.000	1	117.2847	0.066	3	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:F-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F)	C[5](C[5]C[5]HO)(C[5]O[5]CF)(OH)(H)	C(C[5]C[5]O[5]F)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(F){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CF)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]F)(OH)(H)2	117.1430	0.103	2	117.1430	0.011	2	117.2847	0.066	3	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[4,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[4,5]HO)(O[5]C[4,5])(CHHO)(H)	C[5](C[4,5]C[4,5]O[4]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[4,5]HO)(O[5]C[4,5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[4,5]C[4,5]O[4]H)(C[5]O[5]CH)(OH)(H){1|C<4>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.7480	0.000	1	114.7480	0.000	1	114.7480	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N-2:Cl-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]ClN)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NO)(Cl)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5,5]ClN)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NO)(Cl){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OSi)(H)2	117.8260	0.000	1	117.8260	0.000	1	117.8260	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NN)(H)2	116.1280	0.000	1	116.1280	0.000	1	116.1280	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.4010	0.000	1	114.4010	0.000	1	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OC)(H)2	112.8900	0.000	1	116.3580	2.711	7	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.9360	0.668	6	116.3580	2.711	7	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC[6])(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC[6])(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.1050	0.000	1	116.1050	0.000	1	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.1590	0.000	1	115.1590	0.000	1	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.1445	0.235	2	115.4955	2.108	6	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.9260	0.000	1	115.4955	2.108	6	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|N<2>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.4100	0.000	1	115.4955	2.108	6	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.6740	0.349	2	115.4955	2.108	6	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(OS)(H)2	113.9950	0.701	2	113.7953	0.366	3	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OS)(H)2	113.3960	0.000	1	113.7953	0.366	3	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OS)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OS)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OS)(H)2	112.9640	0.000	1	112.9640	0.000	1	115.3747	2.590	20	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CHHO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(OH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.4600	0.000	1	114.4600	0.000	1	114.4600	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NC)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.3540	0.000	1	115.3540	0.000	1	114.5965	1.148	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NN)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NN)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.8390	0.000	1	113.8390	0.000	1	114.5965	1.148	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CH)(H)2	120.1190	0.000	1	120.1190	0.000	1	120.1190	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OC)(H){2|H<1>}	C(C[5]C[5]O[5]H)(NN)(H)2	114.8470	0.000	1	114.8470	0.000	1	114.1413	2.113	7	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(NN)(H)2	113.5117	1.722	4	114.0237	2.419	6	114.1413	2.113	7	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(NN)(H)2	115.0475	0.247	2	114.0237	2.419	6	114.1413	2.113	7	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[4,5])(CHHO)(H)	C[5](C[5]C[4,5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[4,5])(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[4,5]HO)(C[5]O[5]CH)(OH)(H){2|C<4>}	C(C[5]C[5]O[5]H)(OH)(H)2	112.3190	0.622	2	112.3190	0.387	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,6])(CHHO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,6])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.5620	0.000	1	115.5620	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]BrF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|Br<1>,1|F<1>,1|H<1>,1|N<3>}	C[5](C[5]C[5]BrF)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.4145	0.647	2	113.4145	0.419	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]BrH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|Br<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]BrH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.3840	0.000	1	115.3840	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.2260	0.000	1	116.2260	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<2>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.8720	0.000	1	114.9007	3.155	3	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.4050	0.000	1	114.9007	3.155	3	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.4250	0.000	1	114.9007	3.155	3	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|F<1>,1|O<1>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	111.5340	0.000	1	111.5340	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|F<1>,1|O<1>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.2540	0.000	1	114.2540	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OP)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OP)(H)2	116.5100	0.000	1	116.5100	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OP)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.0730	0.000	1	115.0730	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.3550	0.472	2	114.3550	0.223	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.8003	1.533	3	116.8362	1.327	5	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.8900	0.775	2	116.8362	1.327	5	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]ClH)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|Cl<1>,1|H<1>,1|O<1>}	C[5](C[5]C[5]ClH)(C[5]O[5]CH)(OSi)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OSi)(H)2	115.6190	0.000	1	115.6190	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]FF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<3>,2|F<1>}	C[5](C[5]C[5]FF)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.6660	0.000	1	114.6660	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]FH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|F<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]FH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.1722	0.699	10	114.1722	0.488	10	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.4813	1.408	14	114.5479	1.908	15	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.4810	0.000	1	114.5479	1.908	15	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.6082	0.443	5	114.6082	0.196	5	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OSi)(H)2	113.3470	0.000	1	113.3470	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.3550	0.000	1	115.3550	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.9937	2.238	11	114.7341	2.525	123	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.8796	0.738	5	114.7341	2.525	123	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.7491	1.547	106	114.7341	2.525	123	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.5660	0.000	1	114.7341	2.525	123	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OP)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OP)(H)2	113.9537	1.550	4	113.9537	2.403	4	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OP[6])(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OP[6])(H)2	113.3490	0.000	1	113.3490	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OS)(H)2	116.6390	0.024	2	116.6390	0.001	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OS)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OS)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.4760	0.000	1	114.4760	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OS)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OS)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.1180	0.000	1	113.1180	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OSi)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OSi)(H)2	115.0095	1.430	8	115.0095	2.044	8	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.1620	0.000	1	115.1620	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.8530	0.000	1	115.3395	4.338	15	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	111.6040	1.194	2	115.3395	4.338	15	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.1400	1.656	10	115.3395	4.338	15	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.3155	0.296	2	115.3395	4.338	15	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.4000	0.000	1	115.0781	1.210	8	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.0321	1.180	7	115.0781	1.210	8	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OS)(H)2	110.5360	0.000	1	110.5360	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.2190	0.000	1	115.7742	1.366	4	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.9830	0.000	1	115.7742	1.366	4	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OC)(H)2	117.3050	0.000	1	115.7742	1.366	4	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	114.5900	0.000	1	115.7742	1.366	4	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<3>,1|N<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.2190	0.000	1	114.8079	2.078	86	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.2034	0.923	26	114.8079	2.078	86	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.8925	1.337	8	114.8079	2.078	86	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.2491	1.506	44	114.8079	2.078	86	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){2|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.1190	0.000	1	114.8079	2.078	86	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OH)(H)2	113.9588	2.123	6	114.8079	2.078	86	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OP)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<2>,1|C<3>}	C(C[5]C[5]O[5]H)(OP)(H)2	114.3110	0.000	1	115.2876	1.252	8	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OP)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OP)(H)2	115.4271	1.131	7	115.2876	1.252	8	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OS)(H)2	117.0980	0.000	1	116.5125	0.686	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){2|H<1>}	C(C[5]C[5]O[5]H)(OS)(H)2	115.9270	0.000	1	116.5125	0.686	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.9910	2.225	2	115.9910	4.949	2	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OSi)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	115.9467	1.113	3	115.9467	1.239	3	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<3>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OSi)(H){1|C<3>,1|O<2>}	C(C[5]C[5]O[5]H)(OSi)(H)2	114.8935	0.424	2	114.6737	0.235	3	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OSi)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OSi)(H)2	114.2340	0.000	1	114.6737	0.235	3	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]SeH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|Se<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]SeH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	113.4820	0.000	1	113.4820	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]N[5a]C[5]H)(C[5]O[5]CH)(OP)(H)	C(C[5]C[5]O[5]H)(OP)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]N[5a]C[5]H)(C[5]O[5]CH)(OP)(H){2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(OP)(H)2	116.1100	0.000	1	116.1100	0.000	1	114.8174	2.323	330	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(SC)(H)2	114.4500	0.000	1	114.4500	0.000	1	113.5960	1.459	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(SC)(H)2	112.7420	0.000	1	112.7420	0.000	1	113.5960	1.459	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(OS)(H)2	116.6130	0.000	1	116.6130	0.000	1	116.6130	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CHHS)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(SC[6a])(H)2	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CHHS)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(SC[6a])(H)2	112.8550	0.648	2	112.8550	0.420	2	112.8550	0.420	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:S-2:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HS)(O[5]C[5])(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SH)(H)	C(C[5]C[5]O[5]H)(SH)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CHHS)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(SH)(H)2	118.5540	0.000	1	118.5540	0.000	1	118.5540	0.000	1	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(OH)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]S[5]H)(OH)(H)2	114.4390	0.000	1	114.4390	0.000	1	113.5855	1.457	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]S[5]CH)(OC)(H)	C(C[5]C[5]S[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]S[5]CH)(OC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]S[5]H)(OC)(H)2	112.7320	0.000	1	112.7320	0.000	1	113.5855	1.457	2	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C[5](C[5]Se[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[5]Se[5]CH)(C[5]C[5]CO)(OH)(H){1|H<1>,1|N<3>}	C(C[5]Se[5]C[5]H)(OH)(H)2	112.6970	1.086	3	112.6970	1.180	3	114.2283	2.065	27	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C[5](C[5]Se[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]Se[5]CH)(C[5]C[5]HH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]Se[5]C[5]H)(OH)(H)2	112.0560	0.000	1	112.0560	0.000	1	114.2283	2.065	27	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C[5](C[5]Se[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[5]Se[5]C[5]H)(OC[6a])(H)2	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]Se[5]CH)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]Se[5]C[5]H)(OC[6a])(H)2	114.5725	1.315	22	114.5725	1.729	22	114.2283	2.065	27	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C[5](C[5]Se[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>}	C[5](C[5]Se[5]CH)(C[5]C[5]HO)(OH)(H){1|H<1>,1|N<3>}	C(C[5]Se[5]C[5]H)(OH)(H)2	113.4240	0.000	1	113.4240	0.000	1	114.2283	2.065	27	114.8257	2.473	402	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(NCC)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NCC)(H)2	115.1930	0.000	1	115.1930	0.000	1	115.1930	0.000	1	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CCHH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(NN)(H)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(NN)(H){1|H<1>,2|C<4>}	C(C[5]C[5]O[5]H)(COO)(H)2	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|C<2>,1|H<1>}	C(C[5]C[5]O[5]H)(CCH)(H)2	116.4870	0.000	1	116.5747	0.476	6	116.6446	0.431	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCH)(H)2	116.5922	0.770	5	116.5747	0.476	6	116.6446	0.431	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCH)(H)2	117.0640	0.000	1	117.0640	0.000	1	116.6446	0.431	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OC)(H){2|H<1>}	C(C[5]C[5]O[5]H)(NCH)(H)2	115.6170	0.000	1	115.6170	0.000	1	115.3146	1.275	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H){2|H<1>}	C(C[5]C[5]O[5]H)(NCH)(H)2	116.0500	0.000	1	116.0500	0.000	1	115.3146	1.275	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(NCH)(H)2	115.6317	1.052	3	115.6317	1.107	3	115.3146	1.275	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(NReC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(NReC)(H)2	113.1970	0.000	1	113.1970	0.000	1	115.3146	1.275	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(NCH)(H)2	115.4430	0.000	1	115.4430	0.000	1	115.3146	1.275	7	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CN[6]HH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(N[6]C[5a,6]2)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CN[6]HH)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(N[6]C[5a,6]2)(H)2	114.6610	0.000	1	114.6610	0.000	1	114.6610	0.000	1	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:S-2:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]HS)(O[5]C[5])(CN[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SC)(H)	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CN[5]HH)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SC)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	116.6490	0.000	1	116.6490	0.000	1	116.6490	0.000	1	115.6995	1.813	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	114.9954	2.344	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	114.3960	0.000	1	114.3960	0.000	1	116.2378	1.955	4	114.9954	2.344	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	117.1250	0.946	2	117.1250	0.895	2	116.2378	1.955	4	114.9954	2.344	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	116.3050	0.000	1	116.3050	0.000	1	116.2378	1.955	4	114.9954	2.344	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(COO)(OH)(H)	113.7890	0.614	3	113.7890	0.377	3	114.0678	0.562	4	114.9954	2.344	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	114.9040	0.000	1	114.9040	0.000	1	114.0678	0.562	4	114.9954	2.344	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:3:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5]HO)(O[5]Si[5])(CC[6a]CH)(H)	C[5](C[5]Si[5]CH)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]Si[5])(CC[6a]CH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]Si[5]CH)(C[5]O[5]CH)(OSi)(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	113.1970	0.000	1	113.1970	0.000	1	113.1970	0.000	1	113.1970	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHH)(H)	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5]O[5]H)(CH3)(H)2	116.6270	0.000	1	116.6270	0.000	1	116.6270	0.000	1	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[5]HH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2Ti)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[5]HH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(C[5]C[5]2Ti)(H)2	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CCHH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(OH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	116.1290	0.000	1	116.1290	0.000	1	116.1290	0.000	1	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	118.8490	0.000	1	118.8490	0.000	1	116.4978	2.796	5	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	116.6840	0.000	1	116.6840	0.000	1	116.4978	2.796	5	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCHH)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	114.9150	0.000	1	114.9150	0.000	1	116.4978	2.796	5	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	117.1740	0.000	1	117.1740	0.000	1	116.4978	2.796	5	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(CCHN)(H)2	114.8670	0.000	1	114.8670	0.000	1	116.4978	2.796	5	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:Se-2:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]SeH)(O[5]C[5])(CC[6]HH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SeC[6a])(H)	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	C[5](C[5]C[5]SeH)(O[5]C[5])(CC[6]HH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SeC[6a])(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(C[6]C[6]O[6]C)(H)2	115.8340	0.000	1	115.8340	0.000	1	115.8340	0.000	1	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(H)	C[5](C[6]C[6]O[6]O)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C[5](C[6]C[6]O[6]O)(C[5]O[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	113.6280	0.000	1	113.6280	0.000	1	113.6280	0.000	1	115.7004	3.478	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	116.4820	0.000	1	116.4820	0.000	1	117.2768	0.432	6	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	117.4358	0.592	5	117.4358	0.350	5	117.2768	0.432	6	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|N<3>}	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	115.4170	0.000	1	115.4170	0.000	1	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	116.3540	0.000	1	116.3540	0.000	1	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	115.6520	0.501	2	115.6520	0.251	2	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	113.4430	1.175	2	113.4430	1.381	2	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	116.2620	0.000	1	116.2620	0.000	1	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OS)(H)	115.7250	0.000	1	115.7250	0.000	1	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	115.7043	0.890	3	115.7043	0.791	3	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	115.7450	0.000	1	115.7450	0.000	1	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OSi)(H)	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OSi)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	115.5373	0.934	4	115.5373	0.873	4	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]N[5,6a]C[5,5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|N<3>}	C[5](C[5,5]N[5,6a]C[5,5]H)(C[5]O[5]CH)(OC)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	116.1665	0.090	2	116.1665	0.008	2	115.5160	0.988	18	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:S-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HS)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(SS)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]HS)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(SS)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	116.1185	0.350	2	116.1185	0.123	2	116.1185	0.123	2	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,6]O[5]H)(O[5]C[5])(CCHO)(H)	C[5](C[5,6]N[5,5,6]C[5,6]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]O[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|N<3>,3|C<4>}	C[5](C[5,6]N[5,5,6]C[5,6]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	119.2100	0.000	1	119.2100	0.000	1	119.2100	0.000	1	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]O[5]CH)(CN[5a]HH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C[5](C[5]O[5]CH)(CN[5a]HH)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	115.3047	0.272	4	115.3047	0.074	4	115.3047	0.074	4	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	115.9110	0.000	1	115.9110	0.000	1	115.9124	1.408	8	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	115.4720	0.520	2	115.4720	0.271	2	115.9124	1.408	8	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	116.6500	0.000	1	116.6500	0.000	1	115.9124	1.408	8	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	117.9020	0.000	1	117.9020	0.000	1	115.9124	1.408	8	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	115.2973	1.335	3	115.2973	1.781	3	115.9124	1.408	8	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CCHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CCHN)(NS)(H)	111.9950	0.000	1	111.9950	0.000	1	113.2440	3.120	2	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CHHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CHHN)(NS)(H)	114.4930	0.000	1	114.4930	0.000	1	113.2440	3.120	2	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(O[5]B[5,6])(CCHO)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]B[5,6])(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O[5]H)(O[5]B[5,6])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>,2|N<3>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]B[5,6])(H){1|B<4>,1|H<1>,2|N<3>,2|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	113.6460	0.000	1	113.6460	0.000	1	113.8130	0.056	2	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	113.9800	0.000	1	113.9800	0.000	1	113.8130	0.056	2	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(Se[5]C[5])(CCHO)(H)	C[5](C[5]Se[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(Se[5]C[5])(CCHO)(H){1|O<1>,3|H<1>}	C[5](C[5]Se[5]CH)(C[5]C[5]HO)(OH)(H){2|H<1>}	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	115.8060	0.000	1	115.8060	0.000	1	115.8060	0.000	1	115.7462	1.875	44	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	115.5660	0.000	1	115.5660	0.000	1	115.5660	0.000	1	113.9700	5.094	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	113.9700	5.094	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:3:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCCO)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	114.4925	0.897	2	114.4925	0.805	2	114.4925	0.805	2	116.7007	15.031	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:3:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCCO)(H)	C[5](C[5]O[5]CH)(C[6]C[6]2H)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCCO)(H){1|H<1>,4|C<4>}	C[5](C[5]O[5]CH)(C[6]C[6]2H)(O[5]C[5])(H){4|C<4>,4|H<1>}	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1	116.7007	15.031	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	117.6590	0.000	1	117.6590	0.000	1	117.3950	0.139	2	117.0888	1.576	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	117.1310	0.000	1	117.1310	0.000	1	117.3950	0.139	2	117.0888	1.576	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-4:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	115.7507	0.563	3	115.7507	0.318	3	115.7507	0.318	3	117.0888	1.576	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	117.4850	0.775	2	117.4850	0.601	2	117.7692	1.385	5	117.0888	1.576	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHO)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CHHO)(CH3)(H)	116.2940	0.000	1	116.2940	0.000	1	117.7692	1.385	5	117.0888	1.576	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C[5](C[5]C[5]HS)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>,1|S<2>}	C[5](C[5]C[5]HS)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)2(H)	118.7910	0.716	2	118.7910	0.512	2	117.7692	1.385	5	117.0888	1.576	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	117.5860	0.000	1	117.5860	0.000	1	117.5860	0.000	1	119.5645	7.829	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:N-2:	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)2(NN)	121.5430	0.000	1	121.5430	0.000	1	121.5430	0.000	1	119.5645	7.829	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:2:	4:2:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-2:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(S[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]S[5]CH)(CC)(OH)	C(C[5]C[5]S[5]H)(OH)(H)2	C[5](C[5]C[5]CO)(S[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]S[5]CH)(CC)(OH){1|H<1>,1|N<3>}	C(C[5]C[5]S[5]H)(OH)(H)2	116.6050	0.000	1	116.6050	0.000	1	116.6050	0.000	1	116.6050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:2:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	117.7120	0.000	1	117.7120	0.000	1	117.7120	0.000	1	117.7120	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:H-1:	C[5](C[5]C[5,5]CH)(N[5]N[5])(CFFH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(F)2(H)	C[5](C[5]C[5,5]CH)(N[5]N[5])(CFFH)(H){2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5]H)(F)2(H)	115.2525	1.753	2	115.2525	3.073	2	115.2525	3.073	2	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H){2|C<3>}	C(C[5]C[5]O[5]H)(H)3	115.2320	0.000	1	115.2320	0.000	1	115.2288	0.553	5	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H){2|C<3>}	C(C[5]C[5]O[5]H)(H)3	114.9520	0.448	2	114.9520	0.201	2	115.2288	0.553	5	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CH3)(H)	C[5](C[5]C[5,6]C[6]H)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]C[6]H)(C[5]O[5]CH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]O[5]H)(H)3	114.5800	0.000	1	114.5800	0.000	1	115.2288	0.553	5	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	116.4280	0.000	1	116.4280	0.000	1	115.2288	0.553	5	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HN)(O[5]C[5])(CH3)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	115.1580	0.000	1	115.1580	0.000	1	115.1580	0.000	1	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](N[5]C[5]CuC)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|Cu<5>,1|C<4>,2|H<1>}	C[5](N[5]C[5]CuC)(C[5]O[5]CH)(COO)(H){2|H<1>}	C(C[5]C[5]O[5]H)(H)3	114.9620	0.273	2	114.9620	0.074	2	113.7203	4.662	3	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C[5](N[5]C[5]RuH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|Ru<6>,3|H<1>}	C[5](N[5]C[5]RuH)(C[5]O[5]CH)(COO)(H){2|H<1>}	C(C[5]C[5]O[5]H)(H)3	111.2370	0.000	1	111.2370	0.000	1	113.7203	4.662	3	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	C(C[5]C[5]S[5]H)(H)3	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H){2|H<1>}	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	C(C[5]C[5]S[5]H)(H)3	112.9950	0.000	2	112.9950	0.000	2	112.9950	0.000	2	114.5352	2.097	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.5570	0.000	1	116.5570	0.000	1	116.5570	0.000	1	116.2812	0.437	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(OC[5])(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OC[5])(H)2	115.3890	0.000	1	115.3890	0.000	1	115.3890	0.000	1	116.2812	0.437	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.6255	0.797	2	116.6255	0.635	2	116.6255	0.635	2	116.2812	0.437	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]N[5]H)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]2)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]N[5]H)(O[5]C[5])(CHHO)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]2)(H){1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.2090	0.000	1	116.2090	0.000	1	116.2090	0.000	1	116.2812	0.437	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-3:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OPtH)(H)	C(C[5]C[5]O[5]H)(OPtH)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OPtH)(H){1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(OPtH)(H)2	118.2740	0.000	1	118.2740	0.000	1	118.2740	0.000	1	114.8592	4.998	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CC[6a]O)(H)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CC[6a]O)(H){2|H<1>}	C(C[5]C[5]O[5]H)(COO)(H)2	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	114.8592	4.998	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H)	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCO)(H)2	114.0210	0.000	1	114.0210	0.000	1	114.0210	0.000	1	114.8592	4.998	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-3:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OCoC)(H)	C(C[5]C[5]O[5]H)(OCoC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|O<2>,1|O<3>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OCoC)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OCoC)(H)2	114.7770	0.000	1	114.7770	0.000	1	114.7770	0.000	1	114.8592	4.998	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(CC[6a]O)(H)	C(C[5]C[5]S[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(CC[6a]O)(H){1|C<3>,1|H<1>}	C(C[5]C[5]S[5]H)(COO)(H)2	112.1100	0.000	1	112.1100	0.000	1	112.1100	0.000	1	114.8592	4.998	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(H)2	117.3170	0.000	1	117.3170	0.000	1	117.3170	0.000	1	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CHO)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CHO)(H){1|C<3>,1|O<2>,3|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	117.2070	0.000	1	117.2070	0.000	1	116.3500	1.469	2	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CH)(O[5]N[5,6])(CCHH)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(O[5]N[5,6])(CCHH)(H){1|H<1>,2|C<4>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]O[5]CH)(COO)(H){2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.4930	0.000	1	115.4930	0.000	1	116.3500	1.469	2	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<1>,1|O<1>}	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	116.9370	0.000	1	116.3004	3.041	5	115.4434	2.158	12	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	116.1412	1.971	4	116.3004	3.041	5	115.4434	2.158	12	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	114.8375	1.028	6	114.8375	1.056	6	115.4434	2.158	12	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]O[5]CH)(CC[5,6]HO)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(CC[5,6]HO)(C[5]C[5]C)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	114.7940	0.000	1	114.7940	0.000	1	115.4434	2.158	12	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCH)(H)2	115.8860	0.000	1	115.8860	0.000	1	115.6012	0.755	4	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(COO)(H){1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.6620	0.000	1	115.6620	0.000	1	115.6012	0.755	4	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]N[5])(CCHH)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CCHH)(H){1|H<1>,2|C<4>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>}	C(C[5]C[5]O[5]H)(CCHO)(H)2	115.4285	1.456	2	115.4285	2.120	2	115.6012	0.755	4	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]C[5])(CC[3]HH)(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(C[5]C[5]C)(H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CC[3]HH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	119.6520	0.000	1	119.6520	0.000	1	119.6520	0.000	1	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){2|H<1>}	C(C[5]C[5]O[5]H)(CH3)(H)2	112.8780	0.000	1	112.8780	0.000	1	115.2397	5.722	3	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(CHHO)(H)2	116.4205	1.754	2	116.4205	3.078	2	115.2397	5.722	3	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H)	C(C[5]C[5]S[5]H)(CCCH)(H)2	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H){2|H<1>}	C(C[5]C[5]S[5]H)(CCCH)(H)2	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	115.6764	2.874	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H)	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	113.3930	0.000	1	113.3930	0.000	1	114.2695	1.537	2	114.2695	1.537	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	115.1460	0.000	1	115.1460	0.000	1	114.2695	1.537	2	114.2695	1.537	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:O-3:H-1:	C[5]-4:C-4:O-3:H-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OCoC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OCoC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(OCoC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OCoC)(H)	121.4765	0.086	2	121.4765	0.007	2	121.4765	0.007	2	121.4765	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CH3)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(COO)(OH)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CH3)(H){2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(COO)(OH){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	117.3770	1.055	2	117.3770	1.113	2	117.3770	1.113	2	117.3770	1.113	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:3:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	C(C[5]C[5]O[5]H)(H)3	118.6530	0.000	1	118.6530	0.000	1	118.5860	0.009	2	118.5860	0.009	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:3:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	118.5190	0.000	1	118.5190	0.000	1	118.5860	0.009	2	118.5860	0.009	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:3:4:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[4]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H)	C[5](C[4]C[4]2H)(C[5]O[5]CH)(N[5]C[5]C)(CHHO)	C(C[5]C[5]O[5]H)(CHHO)2(H)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>,3|C<4>}	C[5](C[4]C[4]2H)(C[5]O[5]CH)(N[5]C[5]C)(CHHO){1|C<4>,1|O<1>,4|H<1>}	C(C[5]C[5]O[5]H)(CHHO)2(H)	119.0475	0.821	2	119.0475	0.674	2	119.0475	0.674	2	119.0475	0.674	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[6]H)(O[5]C[5,5])(CH3)(H)	C[5](C[5,5]C[5,5]C[5]N)(C[5]O[5]CH)(C[6]C[6]2H)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5,5]C[6]H)(O[5]C[5,5])(CH3)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]N)(C[5]O[5]CH)(C[6]C[6]2H)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]O[5]H)(H)3	119.8110	0.000	1	119.8110	0.000	1	119.8110	0.000	1	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CBrHH)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CBrHH)(H){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C(C[5]C[5]O[5]H)(Br)(H)2	115.4180	0.000	1	115.4180	0.000	1	115.4180	0.000	1	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]N[5])(CClHH)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CClHH)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H){1|H<1>}	C(C[5]C[5]O[5]H)(Cl)(H)2	114.8485	1.609	2	114.8485	2.588	2	114.8485	2.588	2	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)3	116.7760	0.000	1	116.7760	0.000	1	116.6250	0.046	2	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HP)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,1|P<4>}	C[5](C[5]C[5]HP)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	116.4740	0.000	1	116.4740	0.000	1	116.6250	0.046	2	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(H)2(I)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(H){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(H)2(I)	118.2460	0.000	1	118.2460	0.000	1	118.2460	0.000	1	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]N[5])(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O[5]H)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]2H)(O[5]N[5])(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O[5]H)(C[5]O[5]CH)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C(C[5]C[5]O[5]H)(H)3	115.9990	0.000	1	115.9990	0.000	1	115.9990	0.000	1	116.5526	3.361	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(OS)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(OS)(H)2	117.5760	0.000	1	117.5760	0.000	1	117.5760	0.000	1	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]H)(OC)(H)2	115.8400	0.000	1	115.8400	0.000	1	116.1627	2.036	7	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<4>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.8410	0.000	1	114.8410	0.000	1	116.1627	2.036	7	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	117.1020	0.000	1	116.4533	1.545	3	116.1627	2.036	7	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	116.1290	1.568	2	116.4533	1.545	3	116.1627	2.036	7	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(OH)(H)2	114.7160	0.000	1	114.7160	0.000	1	116.1627	2.036	7	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]N[5])(CHHO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(CHHO)(H)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CHHO)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(CHHO)(H){3|C<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	118.3820	0.000	1	118.3820	0.000	1	116.1627	2.036	7	116.3394	1.994	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NOsCH)(H)	C(C[5]C[5]O[5]H)(NOsC)(H)2	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NOsCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NOsC)(H)2	122.0190	0.000	1	122.0190	0.000	1	122.3060	0.165	2	118.5376	7.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NRuCH)(H)	C(C[5]C[5]O[5]H)(NRuC)(H)2	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NRuCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NRuC)(H)2	122.5930	0.000	1	122.5930	0.000	1	122.3060	0.165	2	118.5376	7.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCC)(H)2	117.1420	0.000	1	117.1420	0.000	1	117.0293	2.284	3	118.5376	7.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|S<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|H<1>,1|S<4>}	C(C[5]C[5]O[5]H)(CCH)(H)2	118.4810	0.000	1	118.4810	0.000	1	117.0293	2.284	3	118.5376	7.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CHHS)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CHHS)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCH)(H)2	115.4650	0.000	1	115.4650	0.000	1	117.0293	2.284	3	118.5376	7.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:Si-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]SiH)(O[5]C[5,5])(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(SiC[6a]CC)(H)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]SiH)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(SiC[6a]CC)(H){2|C<3>}	C(C[5]C[5]O[5]H)(COO)(H)2	117.0315	0.227	2	117.0315	0.052	2	117.0315	0.052	2	118.5376	7.424	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CC[3]HH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CC[3]HH)(H){1|O<1>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CCCH)(H)2	116.2630	0.000	1	116.2630	0.000	1	117.1623	0.455	4	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CCCH)(H)2	117.4620	0.379	3	117.4620	0.144	3	117.1623	0.455	4	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	114.9680	0.000	1	114.9680	0.000	1	114.9680	0.000	1	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:N-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NCuCH)(H)	C(C[5]C[5]O[5]H)(NCuCC)(H)2	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NCuCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NCuCC)(H)2	115.1890	0.000	1	115.1890	0.000	1	115.1890	0.000	1	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	119.0810	0.000	1	119.0810	0.000	1	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	116.1050	0.000	1	116.1050	0.000	1	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	115.2990	0.000	1	115.2990	0.000	1	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	120.6586	3.588	7	120.6586	12.876	7	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]C[6]H)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]C[6]H)(C[5]O[5]CH)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	114.7980	0.000	1	114.7980	0.000	1	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	118.7100	0.000	1	118.7100	0.000	1	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|H<1>,1|N<2>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CH3)(H)2	116.4900	0.000	1	116.4900	0.000	1	118.8533	11.863	13	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	114.1670	0.000	1	114.7285	0.631	2	114.7285	0.631	2	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H){1|N<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.2900	0.000	1	114.7285	0.631	2	114.7285	0.631	2	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]C[6]H)(O[5]C[5])(CCHH)(H)	C[5](C[6]C[6]O[6]H)(C[5]C[5]CH)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5])(CCHH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[6]C[6]O[6]H)(C[5]C[5]CH)(C[5]O[5]CH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	115.1750	0.000	1	115.1750	0.000	1	115.1750	0.000	1	117.6230	9.149	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CHHO)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	114.4450	0.000	1	114.4450	0.000	1	114.4450	0.000	1	116.3201	2.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-4:C[5]-4:Si-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,6]SiH)(O[5]C[5,6])(CCHO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(SiC[6a]CC)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]SiH)(O[5]C[5,6])(CCHO)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]O[5]CH)(SiC[6a]CC)(H){2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	114.4140	0.000	1	114.4140	0.000	1	114.4140	0.000	1	116.3201	2.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	116.4360	0.923	2	116.4360	0.853	2	117.1290	1.867	3	116.3201	2.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	118.5150	0.000	1	118.5150	0.000	1	117.1290	1.867	3	116.3201	2.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	118.0830	0.000	1	118.0830	0.000	1	118.0830	0.000	1	116.3201	2.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:N-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCHH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	116.1160	0.209	2	116.1160	0.044	2	116.1160	0.044	2	116.3201	2.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	120.4380	0.000	1	120.4380	0.000	1	120.4380	0.000	1	120.4380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){2|C<4>}	C(C[5]C[5]O[5]H)(H)3	117.4560	0.000	1	117.4560	0.000	1	117.4560	0.000	1	117.4560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:2:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]C[5]O)(O[5]C[5,5])(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]C)(C[5]O[5]CH)(OH)	C(C[5]C[5]O[5]H)(OSi)(H)2	C[5](C[5]C[5,5]C[5]O)(O[5]C[5,5])(CHHO)(H){1|C<3>,1|C<4>,2|H<1>,3|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]C)(C[5]O[5]CH)(OH){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]O[5]H)(OSi)(H)2	113.7550	0.000	1	113.7550	0.000	1	113.7550	0.000	1	113.5985	0.049	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:2:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]O[5]H)(OC)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C(C[5]C[5]O[5]H)(OC)(H)2	113.4420	0.000	1	113.4420	0.000	1	113.4420	0.000	1	113.5985	0.049	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC)	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(CCHH)(H)2	116.2270	2.099	2	116.2270	4.405	2	116.2270	4.405	2	116.2270	4.405	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:2:	4:4:2:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CCHO)(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]CO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	119.1430	0.000	1	119.1430	0.000	1	119.1430	0.000	1	119.1430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:3:	4:3:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]CN)(O[5]C[5,5])(CHHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C(C[5]C[5]O[5]H)(NCC)(H)2	C[5](C[5]C[5,5]CN)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]H)(NCC)(H)2	120.6880	0.000	1	120.6880	0.000	1	120.6880	0.000	1	120.6880	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	3:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C(C[6]C[5,6]C[6])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[6]HH)(H){1|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{2|C<4>}	C(C[6]C[5,6]C[6])(C[5]C[5]O[5]H)(H)2	117.4815	1.630	2	117.4815	2.657	2	117.4815	2.657	2	117.4815	2.657	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5,5])(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]CC)(O[5]C[5,5])(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]H)(H)3	123.0050	0.000	1	123.0050	0.000	1	123.0050	0.000	1	123.0050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	4:2:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CHHO)(H)	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3)	C(C[5]C[5]O[5]H)(OH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<3>,2|F<1>}	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]H)(OH)(H)2	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{1|O<1>}	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	121.1900	0.000	1	121.1900	0.000	1	121.1900	0.000	1	120.2198	5.800	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	123.0810	0.000	1	123.0810	0.000	1	120.3515	14.900	2	120.2198	5.800	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3)	C(C[5]C[3,5]C[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3){1|O<1>}	C(C[5]C[3,5]C[5]C)(C[5]C[5]O[5]H)(H)2	117.6220	0.000	1	117.6220	0.000	1	120.3515	14.900	2	120.2198	5.800	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2C)(O[5]C[5])(CC[5]HH)(H)	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2C)(O[5]C[5])(CC[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	118.9860	0.000	1	118.9860	0.000	1	118.9860	0.000	1	120.2198	5.800	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CF3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(F)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CF3)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CO)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]O)(F)3	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:S-2:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(SC)	C[5](C[5]C[6a]N[5])(C[5]O[5]CS)(H)2	C(C[5]C[5]O[5]S)(CN)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(SC){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CS)(H)2{2|C<3>}	C(C[5]C[5]O[5]S)(CN)(H)2	114.8570	0.000	1	114.8570	0.000	1	114.8570	0.000	1	114.8570	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:2:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]O[5]CH)(N[5]C[5])(CF3)(OH)	C[5](C[5]N[5]CO)(O[5]C[5])(COO)(H)	C(C[5]C[5]N[5]O)(F)3	C[5](C[5]O[5]CH)(N[5]C[5])(CF3)(OH){1|C<3>}	C[5](C[5]N[5]CO)(O[5]C[5])(COO)(H){1|C<3>}	C(C[5]C[5]N[5]O)(F)3	110.8775	1.316	2	110.8775	1.732	2	110.8775	1.732	2	110.5710	1.148	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:2:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:S[5]-2:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]S[5]CH)(N[5]C[5])(CF3)(OH)	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H)	C(C[5]C[5]N[5]O)(F)3	C[5](C[5]S[5]CH)(N[5]C[5])(CF3)(OH){1|C<3>}	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H){1|C<3>}	C(C[5]C[5]N[5]O)(F)3	109.9580	0.000	1	109.9580	0.000	1	109.9580	0.000	1	110.5710	1.148	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:F-1:F-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CFFH)(OH)	C[5](C[5]O[5]CO)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]O)(F)2(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CFFH)(OH){2|C<4>}	C[5](C[5]O[5]CO)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]O)(F)2(H)	113.5540	0.000	1	113.5540	0.000	1	113.5540	0.000	1	113.5540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:2:4:1:	4:2:2:1:	C[5]-4:O[5]-2:C-4:C-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-2:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC)	C[5](C[5]O[5]CC)(O[5]C[5])(CHHN)(H)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC){1|C<3>,1|H<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CHHN)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(CC)(OC)(H)	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(OC)	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(OC){1|O<1>}	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2{1|O<1>}	C(C[5]C[5]O[5]O)(H)3	117.0070	0.000	1	117.0070	0.000	1	117.0070	0.000	1	117.0070	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:I-1:I-1:	C[5](C[5]N[5]HH)(N[5]C[5])(CHII)(OH)	C[5](C[5]N[5]CO)(N[5]C[5]S)(H)2	C(C[5]C[5]N[5]O)(H)(I)2	C[5](C[5]N[5]HH)(N[5]C[5])(CHII)(OH){1|C<3>,1|S<4>}	C[5](C[5]N[5]CO)(N[5]C[5]S)(H)2{1|C<3>}	C(C[5]C[5]N[5]O)(H)(I)2	115.9970	0.000	1	115.9970	0.000	1	115.9970	0.000	1	115.1300	1.503	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CF3)(OH)	C[5](C[5]O[5]CO)(C[5]C[5]C)(H)2	C(C[5]C[5]O[5]O)(F)3	C[5](C[5]C[5]HH)(O[5]C[5])(CF3)(OH){1|C<2>,1|C<3>}	C[5](C[5]O[5]CO)(C[5]C[5]C)(H)2{1|C<3>}	C(C[5]C[5]O[5]O)(F)3	114.2630	0.000	1	114.2630	0.000	1	114.2630	0.000	1	115.1300	1.503	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:3:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(OH)	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(OH){1|C<3>,1|C<4>}	C[5](C[5]O[5]CO)(C[5]C[5]C)(CCO)(OH){1|C<4>}	C(C[5]C[5]O[5]O)(H)3	115.9330	0.000	1	115.9330	0.000	1	115.9330	0.000	1	115.9330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:3:3:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:N-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(OH)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(OH){1|C<3>,1|C<4>}	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	C(C[5]C[5]O[5]O)(H)3	115.2270	0.000	1	115.2270	0.000	1	115.2270	0.000	1	115.2270	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]O[5])(CH3)(OO)	C[5](C[5]O[5]CO)(C[5]O[5]O)(CC[6a]HH)(H)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CH)(O[5]O[5])(CH3)(OO){1|O<1>}	C[5](C[5]O[5]CO)(C[5]O[5]O)(CC[6a]HH)(H)	C(C[5]C[5]O[5]O)(H)3	118.0185	0.095	2	118.0185	0.009	2	118.0185	0.009	2	118.0185	0.009	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:4:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH)	C[5](C[5]O[5]CO)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]O[5]O)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH){1|O<1>,2|C<4>}	C[5](C[5]O[5]CO)(C[5]C[5]O)(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]O)(COO)(H)2	115.6560	0.000	1	115.6560	0.000	1	115.6560	0.000	1	115.6560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:4:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC){1|C<3>,1|O<1>}	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C(C[5]C[5]O[5]O)(H)3	114.7763	0.909	4	115.2061	0.575	9	115.2061	0.575	9	115.2061	0.575	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:4:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC){1|C<4>,1|O<1>}	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C(C[5]C[5]O[5]O)(H)3	115.5500	0.446	5	115.2061	0.575	9	115.2061	0.575	9	115.2061	0.575	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:3:4:4:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH)	C[5](C[5]O[5]CO)(C[5]C[5]O)(CH3)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]O[5]CO)(C[5]C[5]O)(CH3)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(CCHH)(H)2	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5])(CH3)(OH)	C[5](C[5,5]C[5]3)(C[5]N[5]CO)(H)2	C(C[5]C[5]N[5]O)(H)3	C[5](C[5]C[5,5]HH)(N[5]C[5])(CH3)(OH){1|C<3>,2|C<4>}	C[5](C[5,5]C[5]3)(C[5]N[5]CO)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]O)(H)3	114.0250	0.000	1	114.0250	0.000	1	114.0250	0.000	1	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]O)(C[5]N[5]CO)(H)2	C(C[5]C[5]N[5]O)(H)3	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CH3)(OH){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]N[5]CO)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]O)(H)3	114.7665	0.545	2	114.7665	0.297	2	114.7665	0.297	2	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CH3)(OH)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CH3)(OH){1|C<4>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]CO)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5]O[5]O)(H)3	116.3270	0.000	1	116.3270	0.000	1	116.3270	0.000	1	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(OC)	C[5](C[5]C[5]HH)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(OC){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CO)(H)2{2|H<1>}	C(C[5]C[5]O[5]O)(Br)(H)2	115.3390	0.000	1	115.3390	0.000	1	115.3390	0.000	1	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CF3)(OH)	C[5](C[5]O[5]CO)2(H)2	C(C[5]C[5]O[5]O)(F)3	C[5](C[5]C[5]HH)(O[5]O[5])(CF3)(OH){1|C<4>,1|O<2>}	C[5](C[5]O[5]CO)2(H)2	C(C[5]C[5]O[5]O)(F)3	113.5660	0.247	2	113.5660	0.061	2	113.5660	0.061	2	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(OO)	C[5](C[5]C[5,6]HH)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,6])(CH3)(OO){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CO)(H)2{2|C<4>}	C(C[5]C[5]O[5]O)(H)3	116.2180	0.000	1	116.2180	0.000	1	116.3898	1.448	5	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OC)	C[5](C[5]C[5]HH)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CO)(H)2{1|O<1>}	C(C[5]C[5]O[5]O)(H)3	114.6320	0.000	1	114.6320	0.000	1	116.3898	1.448	5	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(OH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CO)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]O)(H)3	116.0600	0.000	1	116.0600	0.000	1	116.3898	1.448	5	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CH3)(OO)	C[5](C[5]O[5]CO)2(H)2	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]HH)(O[5]O[5])(CH3)(OO){1|C<4>,1|O<2>}	C[5](C[5]O[5]CO)2(H)2	C(C[5]C[5]O[5]O)(H)3	117.5195	0.115	2	117.5195	0.013	2	116.3898	1.448	5	115.3588	1.938	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(OH)	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CCH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(OH){1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]CO)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]O[5]O)(CCH)(H)2	116.8735	0.039	2	116.8735	0.002	2	116.8735	0.002	2	116.8735	0.002	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:Br-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]BrH)(O[5]C[5,5])(CCHH)(OC)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CO)(Br)(H)	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5,5]BrH)(O[5]C[5,5])(CCHH)(OC){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CO)(Br)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]O[5]O)(CCHH)(H)2	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	117.6393	8.647	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CC[5]HH)(OC)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]O[5]CO)(H)2	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CC[5]HH)(OC){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]O[5]CO)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	117.6393	8.647	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(OO)	C[5](C[5]C[5]CN)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]CO)(H)2{2|H<1>}	C(C[5]C[5]O[5]O)(CCHH)(H)2	117.0043	0.308	3	117.0043	0.095	3	117.0140	0.064	4	117.6393	8.647	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(OO)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(OO){2|C<4>}	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	117.0430	0.000	1	117.0430	0.000	1	117.0140	0.064	4	117.6393	8.647	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:1:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(OH){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CO)(H)2{2|C<4>}	C(C[5]C[5]O[5]O)(CH3)2(OH)	116.3787	0.446	3	116.3787	0.199	3	116.3787	0.199	3	116.3787	0.199	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(OC[6])	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(Br)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(Br)(H)2	116.5840	0.000	1	116.5840	0.000	1	116.5840	0.000	1	116.9624	0.408	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6])	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OC)(H)	C(C[5]C[5]O[5]O)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(Cl)(H)2	117.5170	0.158	2	117.5170	0.025	2	117.0570	0.484	4	116.9624	0.408	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6])	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(Cl)(H)2	116.5970	0.762	2	116.5970	0.581	2	117.0570	0.484	4	116.9624	0.408	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:N-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(NN)	C[5](C[5]C[5]FH)(C[5]O[5]CN)(OH)(H)	C(C[5]C[5]O[5]N)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(NN){1|F<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]FH)(C[5]O[5]CN)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]N)(OH)(H)2	110.7360	0.000	1	110.7360	0.000	1	110.7360	0.000	1	113.5710	3.584	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC)	C[5](C[5]C[5]FH)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC){1|F<1>,1|N<3>,2|H<1>}	C[5](C[5]C[5]FH)(C[5]O[5]CO)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]O)(OH)(H)2	115.2785	0.544	2	115.2785	0.296	2	114.2798	1.429	4	113.5710	3.584	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OC){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]O)(OH)(H)2	113.2490	0.000	1	113.2490	0.000	1	114.2798	1.429	4	113.5710	3.584	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OH)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(OH)(H)2	113.3130	0.000	1	113.3130	0.000	1	114.2798	1.429	4	113.5710	3.584	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(OH)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(NCC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(NCC)(H)2	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:F-1:F-1:	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCFF)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(CF3)(F)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCFF)(OH){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CO)(OH)(H){1|O<2>,2|C<4>}	C(C[5]C[5]O[5]O)(CF3)(F)2	115.7170	0.000	1	115.7170	0.000	1	115.7170	0.000	1	115.7170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:N-2:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]N[5,5])(CH3)(NN)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CN)(COO)(H)	C(C[5]C[5]O[5]N)(H)3	C[5](C[5]C[5,5]CH)(O[5]N[5,5])(CH3)(NN){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CN)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]N)(H)3	117.1470	0.000	1	117.1470	0.000	1	117.1470	0.000	1	116.6810	0.688	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(COO)(H)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(COO)(H){2|C<3>}	C(C[5]C[5]O[5]O)(H)3	117.1730	0.000	1	117.1730	0.000	1	116.4480	1.051	2	116.6810	0.688	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]CO)(COO)(H)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]CO)(COO)(H){4|C<3>}	C(C[5]C[5]O[5]O)(H)3	115.7230	0.000	1	115.7230	0.000	1	116.4480	1.051	2	116.6810	0.688	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:3:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH)	C[5](C[5]C[5]CH)(C[5]O[5]CO)(CCH)(H)	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CO)(CCH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OC)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OC){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H){1|C<3>,1|O<2>}	C(C[5]C[5]O[5]O)(H)3	115.3473	0.422	3	115.3473	0.178	3	115.5547	0.291	4	115.5547	0.291	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H)	C(C[5]C[5]O[5]O)(H)3	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H){1|C<3>,1|O<2>}	C(C[5]C[5]O[5]O)(H)3	116.1770	0.000	1	116.1770	0.000	1	115.5547	0.291	4	115.5547	0.291	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CC)(CH3)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CC)(CH3)(H){1|H<1>,4|C<4>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	115.2883	0.416	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	115.5970	0.227	3	115.5970	0.051	3	115.5970	0.051	3	115.2883	0.416	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	116.5675	0.870	4	116.5675	0.756	4	116.3454	0.814	5	116.3454	0.814	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	115.4570	0.000	1	115.4570	0.000	1	116.3454	0.814	5	116.3454	0.814	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(H){3|C<3>,3|H<1>}	C(C[5]C[5]O[5]C)(H)3	111.8020	0.000	1	111.8020	0.000	1	112.9700	2.728	2	112.9700	2.728	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]P[5])(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]O[5]H)(O[5]P[5])(CH3)(CCO){2|C<3>,3|O<2>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]P[5])(H){2|C<3>,2|H<1>,3|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.1380	0.000	1	114.1380	0.000	1	112.9700	2.728	2	112.9700	2.728	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:2:1:	4:4:4:4:	C[5]-4:O[5]-2:C-4:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC)	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(O[5]C[5])(H)	C(C[5]C[5]O[5]N)(CH3)3	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(O[5]C[5])(H){3|C<3>,3|H<1>}	C(C[5]C[5]O[5]N)(CH3)3	116.7440	0.000	1	116.7440	0.000	1	116.7440	0.000	1	116.7440	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(CCH)	C[5](C[6a]C[6a,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(CCH){1|C<4>,3|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]O[5]CC)(C[5]C[5]C)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]O[5]C)(H)3	115.7690	0.000	1	115.7690	0.000	1	115.7690	0.000	1	113.7085	8.491	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO)	C[5](C[6a]C[6a]2)(C[5]S[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO){1|S<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]CC)(C[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	C(C[5]C[5]S[5]C)(H)3	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	113.7085	8.491	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:3:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(C[5]N[5]C)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(C[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	112.8160	0.000	1	112.8160	0.000	1	112.8160	0.000	1	112.8160	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	114.7550	0.000	1	114.7550	0.000	1	114.7550	0.000	1	114.7550	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO){1|C<3>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(CCH)(H)2	112.0740	0.000	1	112.0740	0.000	1	112.0740	0.000	1	112.0740	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	112.8355	0.081	2	112.8355	0.007	2	112.8355	0.007	2	112.8355	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:2:2:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:O[5]-2:C-2:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO)	C[5](C[5]O[5]CC)(O[5]C[5])(CN)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO){1|C<3>,1|H<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CN)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.4740	0.000	1	112.4740	0.000	1	112.4740	0.000	1	112.4740	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:2:4:1:	4:2:2:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-2:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO)	C[5](C[5]O[5]CC)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CNO){2|C<4>}	C[5](C[5]O[5]CC)(O[5]C[5])(CCHH)(H){2|C<4>}	C(C[5]C[5]O[5]C)(CC)(OC)(H)	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO)	C[5](C[5]O[5]CC)(N[5]S[5]C)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO){1|C<3>,2|O<1>}	C[5](C[5]O[5]CC)(N[5]S[5]C)(H)2{2|O<1>}	C(C[5]C[5]O[5]C)(H)3	114.0210	0.000	1	114.0210	0.000	1	113.1660	1.462	2	113.1660	1.462	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO)	C[5](C[5]O[5]CC)(N[5]S[5]C)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO){1|C<3>,2|O<1>}	C[5](C[5]O[5]CC)(N[5]S[5]C)(H)2{2|O<1>}	C(C[5]C[5]O[5]C)(H)3	112.3110	0.000	1	112.3110	0.000	1	113.1660	1.462	2	113.1660	1.462	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(CCH){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.6420	0.000	1	110.6420	0.000	1	110.9445	0.183	2	112.1655	2.065	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.2470	0.000	1	111.2470	0.000	1	110.9445	0.183	2	112.1655	2.065	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(CCH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)(CCH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.3865	0.221	2	113.3865	0.049	2	113.3865	0.049	2	112.1655	2.065	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO)	C[5](C[5]N[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO){2|H<1>}	C[5](C[5]N[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	110.2580	0.000	1	110.2580	0.000	1	110.2580	0.000	1	111.4535	2.858	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(COO)(H)2	112.6490	0.000	1	112.6490	0.000	1	112.6490	0.000	1	111.4535	2.858	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CCHN)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(CCHN)(H)2	114.4940	0.000	1	114.4940	0.000	1	113.4900	2.016	2	113.4900	2.016	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(CCH)	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(CCH){1|C<3>,1|C<4>}	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(CH3)(H)2	112.4860	0.000	1	112.4860	0.000	1	113.4900	2.016	2	113.4900	2.016	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	114.7150	0.000	1	114.7150	0.000	1	115.0600	0.505	3	115.0600	0.505	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	115.2325	0.911	2	115.2325	0.831	2	115.0600	0.505	3	115.0600	0.505	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CCH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	111.2200	0.000	1	111.2200	0.000	1	111.6215	0.322	2	111.6215	0.322	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO)	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H){2|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.0230	0.000	1	112.0230	0.000	1	111.6215	0.322	2	111.6215	0.322	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO)	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO){1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	110.1000	0.000	1	110.1000	0.000	1	110.1000	0.000	1	110.1000	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CNO)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CNO)(H){1|C<3>}	C(C[5]C[5]N[5]C)(H)3	114.8940	0.000	1	114.8940	0.000	1	114.8940	0.000	1	114.8940	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H){1|O<1>}	C(C[5]C[5]O[5]C)(COO)(H)2	115.2550	1.949	2	115.2550	3.798	2	115.2550	3.798	2	115.2550	3.798	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:3:3:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CH3)(CCH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CC)(O[5]C[5])(CH3)(CCH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	115.0650	0.000	1	115.0650	0.000	1	115.0650	0.000	1	115.0650	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.9660	0.000	1	114.9660	0.000	1	114.9660	0.000	1	114.9660	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:3:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:N-3:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H)	C(C[5]C[5]O[5]N)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H){1|H<1>,4|C<4>}	C(C[5]C[5]O[5]N)(CCHH)(H)2	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CH3)2	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CH3)2{2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.6226	0.576	8	112.6226	0.332	8	112.6226	0.332	8	112.7546	1.692	43	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.7740	1.482	32	112.7740	2.196	32	112.7740	2.196	32	112.7546	1.692	43	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)2	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)2{1|C<3>,1|O<1>,1|O<2>}	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	112.7510	0.554	2	112.7510	0.307	2	112.9003	0.221	3	112.7546	1.692	43	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(CH3)	C[5](C[5]C[5a]N[5])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(CH3){1|C<3>}	C[5](C[5]C[5a]N[5])(C[5]O[5]CC)(H)2{1|C<3>,1|S<2>}	C(C[5]C[5]O[5]C)(H)3	113.1990	0.000	1	113.1990	0.000	1	112.9003	0.221	3	112.7546	1.692	43	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(CH3)	C[5](C[5]C[5a]N[5])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CHHO)(CH3){1|C<3>}	C[5](C[5]C[5a]N[5])(C[5]O[5]CC)(H)2{1|C<3>,1|S<2>}	C(C[5]C[5]O[5]C)(OH)(H)2	114.8480	0.000	1	114.8480	0.000	1	114.8480	0.000	1	114.8480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3)	C[5](C[6]C[6,6]C[6])(C[5]O[5]CC)(O[5]C[5])(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[6]C[6,6]C[6])(C[5]O[5]CC)(O[5]C[5])(H){1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]O[5]C)(CCH)(H)2	115.5240	0.000	1	115.5240	0.000	1	115.5240	0.000	1	115.5240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:2:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:C-2:	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3)	C[5](C[6]C[6,6]C[6])(C[5]O[5]CC)(O[5]C[5])(H)	C(C[5]C[5]O[5]C)(CH3)2(CC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[6]C[6,6]C[6])(C[5]O[5]CC)(O[5]C[5])(H){1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]O[5]C)(CH3)2(CC)	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]N[5]CH)(N[5]N[5])(CF3)(CH3)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H)	C(C[5]C[5]N[5]C)(F)3	C[5](C[5]N[5]CH)(N[5]N[5])(CF3)(CH3){1|C<3>}	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H){2|C<3>}	C(C[5]C[5]N[5]C)(F)3	109.8345	0.187	2	109.8345	0.035	2	109.8345	0.035	2	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]N[5])(CF3)(CH3)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CH)(N[5]N[5])(CF3)(CH3){1|C<3>}	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H){2|C<3>}	C(C[5]C[5]N[5]C)(H)3	117.1435	0.551	2	117.1435	0.303	2	117.1435	0.303	2	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-3:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CH3)2	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CH3)2{2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H){1|O<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.4920	4.154	2	113.4920	17.252	2	113.4920	17.252	2	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)2	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)2{1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.2725	2.623	6	113.5574	8.697	8	113.5574	8.697	8	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)2	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)2{1|S<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	114.4120	4.953	2	113.5574	8.697	8	113.5574	8.697	8	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(C[5]C[5]S[5]C)(Cl)(H)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]S[5]C)(Cl)(H)2	110.1750	0.000	1	110.1750	0.000	1	110.1750	0.000	1	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]S[5]C)(H)3	115.1460	0.000	1	115.1460	0.000	1	112.3187	6.075	9	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]S[5]C)(H)3	111.9652	2.379	8	111.9652	5.658	8	112.3187	6.075	9	112.9351	8.542	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:3:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CHHO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CCH)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(CHHO)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CCH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(OH)(H)2	112.7170	1.643	4	112.7170	2.699	4	112.7170	2.699	4	112.7170	2.699	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.4110	0.000	1	113.5455	1.498	2	113.5455	1.498	2	113.5455	1.498	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.6800	0.000	1	113.5455	1.498	2	113.5455	1.498	2	113.5455	1.498	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	118.7240	0.000	1	118.7240	0.000	1	119.4790	1.140	2	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H){1|C<4>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	120.2340	0.000	1	120.2340	0.000	1	119.4790	1.140	2	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO)	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CH3)(H)	C(C[5]C[5]O[5]C)(CCCO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO){1|O<1>,2|C<4>}	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]C)(CCCO)(H)2	106.8510	0.689	2	106.8510	0.474	2	108.4827	3.781	4	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	110.4450	0.000	1	110.4450	0.000	1	108.4827	3.781	4	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	109.7840	0.000	1	109.7840	0.000	1	108.4827	3.781	4	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	113.0410	0.000	1	114.6060	4.898	2	114.6060	4.898	2	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	116.1710	0.000	1	114.6060	4.898	2	114.6060	4.898	2	112.7626	26.809	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO)	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CH3)(H)	C(C[5]C[5]O[5]C)(CC3)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO){1|O<1>,2|C<4>}	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]C)(CC3)(OC)(H)	112.3770	1.588	2	112.3770	2.522	2	112.3770	2.522	2	112.3770	2.522	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:2:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH)	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH){1|C<4>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	118.0210	0.000	1	118.0210	0.000	1	118.0210	0.000	1	115.3970	13.771	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:2:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH)	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	112.7730	0.000	1	112.7730	0.000	1	112.7730	0.000	1	115.3970	13.771	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	O[5]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|Mg<5>,1|C<3>,1|N<3>}	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2{1|C<3>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.2175	0.022	2	113.1694	0.294	12	113.1694	0.294	12	113.1694	0.294	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	3:4:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	O[5]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|Mg<5>,1|O<2>,1|O<3>}	C[5](O[5]B[5,5]Mg)(C[5]O[5]CC)(CH3)2{1|O<2>,1|O<3>}	C(C[5]C[5]O[5]C)(H)3	113.1598	0.598	10	113.1694	0.294	12	113.1694	0.294	12	113.1694	0.294	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC[5]HO)(CH3){1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.7875	0.786	6	112.7875	0.618	6	112.0859	0.899	100	112.0499	0.951	104	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.4132	0.946	22	112.0412	0.890	94	112.0859	0.899	100	112.0499	0.951	104	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.0582	0.821	48	112.0412	0.890	94	112.0859	0.899	100	112.0499	0.951	104	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5])(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.6660	1.060	24	112.0412	0.890	94	112.0859	0.899	100	112.0499	0.951	104	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]S[5]HH)(N[5]C[5])(CH3)2{1|N<3>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|N<3>}	C(C[5]C[5]N[5]C)(H)3	111.0505	1.326	2	111.0505	1.758	2	111.0505	1.758	2	112.0499	0.951	104	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:N[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2	C[5](C[5]S[5]CC)(N[5]C[5])(H)2	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2{1|C<3>}	C[5](C[5]S[5]CC)(N[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]S[5]C)(H)3	111.2470	1.952	2	111.2470	3.809	2	111.2470	3.809	2	112.0499	0.951	104	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5])(CHHO)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(OH)(H)2	112.6700	0.707	2	112.6700	0.500	2	112.6700	0.500	2	112.0505	0.930	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(CHHO)	C[5](C[5]O[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C[5](C[5]O[5]CC)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(OH)(H)2	111.4310	0.868	2	111.4310	0.754	2	111.4310	0.754	2	112.0505	0.930	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CC[5]HO)(CH3){1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<4>}	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	110.6003	0.439	6	110.6003	0.192	6	110.6003	0.192	6	111.1724	1.400	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(CHHO)	C[5](C[5]O[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C[5](C[5]O[5]CC)(O[5]C[5])(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	112.8885	0.991	2	112.8885	0.981	2	112.8885	0.981	2	111.1724	1.400	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(CH3)	C[5](C[5]O[5]CC)(O[5]C[5])(CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(CH3){1|O<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	111.1400	0.000	1	111.1400	0.000	1	111.1400	0.000	1	111.0897	4.414	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:2:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:N[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HO)(S[5]C[5])(CH3)2	C[5](C[5]S[5]CC)(N[5]C[5])(OC)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[5]HO)(S[5]C[5])(CH3)2{1|N<2>}	C[5](C[5]S[5]CC)(N[5]C[5])(OC)(H){1|N<2>}	C(C[5]C[5]S[5]C)(H)3	111.0645	2.971	2	111.0645	8.824	2	111.0645	8.824	2	111.0897	4.414	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:2:1:	4:4:3:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(CH3)	C[5](C[5]O[5]CC)(O[5]C[5])(CC)(H)	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(CH3){1|O<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	113.2160	0.000	1	113.2160	0.000	1	113.2160	0.000	1	113.2160	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:2:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:O-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]C[5])(OC[5])(CH3)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2{1|O<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(OC[5])(CH3){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.2770	0.390	2	113.2770	0.152	2	113.2770	0.152	2	113.2770	0.152	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|B<4>}	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|B<4>}	C(C[5]C[5]O[5]C)(H)3	114.2678	3.105	6	114.3389	5.136	24	114.3389	5.136	24	114.3048	4.951	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>}	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.3743	1.738	12	114.3389	5.136	24	114.3389	5.136	24	114.3048	4.951	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.3393	2.708	6	114.3389	5.136	24	114.3389	5.136	24	114.3048	4.951	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3){1|O<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.4850	0.000	1	113.4850	0.000	1	113.4850	0.000	1	114.3048	4.951	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]C)(OH)(H)2	110.3070	0.000	1	110.3070	0.000	1	110.3070	0.000	1	110.3070	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]O[5]C)(CC[6]CH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3){1|O<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CC[6]CH)(H)2	116.4260	0.000	1	116.4260	0.000	1	116.4260	0.000	1	116.4260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(H){2|C<4>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	115.0110	0.000	1	115.0110	0.000	1	115.0110	0.000	1	115.0110	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CO)(O[5]C[5])(CH3)2{1|O<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(OC){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	114.1950	0.471	2	114.1950	0.222	2	114.1950	0.222	2	114.1950	0.222	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[3,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[3,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[3,5])(CH3)2{1|Nb<6>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[3,5])(CH3)2{1|Nb<6>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	114.0123	1.549	3	114.0123	2.399	3	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[3x5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[3x5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[3x5])(CH3)2{1|C<4>,1|N<4>}	C[5](C[5]O[5]CC)(O[5]B[3x5])(CH3)2{1|C<4>,1|N<4>}	C(C[5]C[5]O[5]C)(H)3	114.1852	0.703	4	114.1852	0.494	4	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.9035	1.258	4	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.6917	3.192	4	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|N<4>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|N<4>}	C(C[5]C[5]O[5]C)(H)3	113.7648	1.312	20	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.5722	0.608	4	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<4>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<4>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.8750	0.858	4	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<4>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.6671	1.239	16	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|N<3>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{1|N<3>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.6510	1.408	16	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{2|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5,5])(CH3)2{2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.7703	1.525	4	113.7172	1.853	72	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2{1|C<3>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2{1|C<3>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.8227	1.823	4	113.7997	1.440	16	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2{1|C<4>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.7502	1.154	4	113.7997	1.440	16	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2{1|N<3>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5,6])(CH3)2{1|N<3>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.8129	1.044	8	113.7997	1.440	16	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Al<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Al<4>}	C(C[5]C[5]O[5]C)(H)3	114.4578	1.823	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<3>,1|C<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<3>,1|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.4425	1.842	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<3>}	C(C[5]C[5]O[5]C)(H)3	114.2297	0.576	15	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<4>}	C(C[5]C[5]O[5]C)(H)3	114.2544	1.322	16	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<6>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|B<6>}	C(C[5]C[5]O[5]C)(H)3	114.2378	0.859	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<2>}	C(C[5]C[5]O[5]C)(H)3	114.3968	1.156	15	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|F<1>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|F<1>}	C(C[5]C[5]O[5]C)(H)3	113.6963	1.095	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|H<1>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.4933	1.626	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|N<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|N<4>}	C(C[5]C[5]O[5]C)(H)3	113.6865	1.768	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.3635	1.588	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.2781	1.548	1118	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.2054	1.814	545	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<5>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<5>}	C(C[5]C[5]O[5]C)(H)3	114.0136	1.276	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<6>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<6>}	C(C[5]C[5]O[5]C)(H)3	114.2048	1.099	6	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Fe<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Fe<4>}	C(C[5]C[5]O[5]C)(H)3	114.4892	2.452	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Fe<5>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Fe<5>}	C(C[5]C[5]O[5]C)(H)3	114.5355	0.340	2	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ge<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ge<4>}	C(C[5]C[5]O[5]C)(H)3	114.8160	1.389	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|H<1>,1|N<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|H<1>,1|N<4>}	C(C[5]C[5]O[5]C)(H)3	113.6740	1.652	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ir<5>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ir<5>}	C(C[5]C[5]O[5]C)(H)3	114.2050	4.733	12	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ir<6>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ir<6>}	C(C[5]C[5]O[5]C)(H)3	113.8483	1.370	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<4>}	C(C[5]C[5]O[5]C)(H)3	114.4040	1.285	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|N<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|N<2>}	C(C[5]C[5]O[5]C)(H)3	114.0692	0.823	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|N<3>}	C(C[5]C[5]O[5]C)(H)3	114.1103	1.323	184	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.1060	1.420	100	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|O<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|O<3>}	C(C[5]C[5]O[5]C)(H)3	114.3102	1.182	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Pd<5>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Pd<5>}	C(C[5]C[5]O[5]C)(H)3	114.2369	0.761	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Pt<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Pt<4>}	C(C[5]C[5]O[5]C)(H)3	114.3401	1.592	12	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Rh<5>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Rh<5>}	C(C[5]C[5]O[5]C)(H)3	113.8033	1.337	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Rh<6>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Rh<6>}	C(C[5]C[5]O[5]C)(H)3	115.1645	0.980	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Rh<8>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Rh<8>}	C(C[5]C[5]O[5]C)(H)3	114.2782	1.710	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<6>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<6>}	C(C[5]C[5]O[5]C)(H)3	114.1890	0.630	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<7>,1|H<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<7>,1|H<2>}	C(C[5]C[5]O[5]C)(H)3	114.1262	1.591	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<7>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<7>}	C(C[5]C[5]O[5]C)(H)3	114.1697	1.623	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|S<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|S<2>}	C(C[5]C[5]O[5]C)(H)3	114.1009	0.976	8	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Se<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Se<2>}	C(C[5]C[5]O[5]C)(H)3	114.3010	1.027	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Si<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Si<4>}	C(C[5]C[5]O[5]C)(H)3	114.6122	0.747	20	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|C<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.6822	1.255	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.3745	0.715	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.9283	1.509	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.5240	1.733	4	114.2288	2.549	2189	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5,5])(CH3)2	C[5](C[5]O[5]CC)(O[5]C[5,5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]C[5,5])(CH3)2{2|O<2>}	C[5](C[5]O[5]CC)(O[5]C[5,5])(CH3)2{2|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.6155	0.996	4	114.6155	0.991	4	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>}	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	114.2200	1.208	8	114.2200	1.460	8	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|H<1>,1|O<1>}	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|H<1>,1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.5817	0.917	4	114.0158	0.774	24	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|O<1>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|O<1>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.0885	1.691	4	114.0158	0.774	24	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|Pd<4>,1|O<1>}	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|Pd<4>,1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.7043	0.585	8	114.0158	0.774	24	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|Pd<4>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|Pd<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.3875	0.429	4	114.0158	0.774	24	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|Re<6>,1|O<2>}	C[5](C[5]O[5]CC)(O[5]P[5])(CH3)2{1|Re<6>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	114.6285	0.233	4	114.0158	0.774	24	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]Si[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]Si[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]Si[5])(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]O[5]CC)(O[5]Si[5])(CH3)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.2943	1.071	4	113.2943	1.146	4	114.2064	2.496	2324	114.2064	2.496	2324	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(C[5]B[5]C)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]B[5])(CH3)2{1|C<3>,1|N<3>}	C[5](C[5]O[5]CC)(C[5]B[5]C)(H)2{1|N<3>}	C(C[5]C[5]O[5]C)(H)3	112.9102	0.403	4	112.9102	0.162	4	112.8649	1.369	10	112.8649	1.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[5]O[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	111.6280	0.754	2	111.6280	0.568	2	112.8649	1.369	10	112.8649	1.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CH3)2	C[5](C[5]O[5]CC)(C[5]N[5]S)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]N[5])(CH3)2{1|S<4>}	C[5](C[5]O[5]CC)(C[5]N[5]S)(H)2	C(C[5]C[5]O[5]C)(H)3	113.4380	1.514	4	113.4380	2.294	4	112.8649	1.369	10	112.8649	1.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[5]O[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[3,5]O[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[3,5]O[5]H)(C[5]C[5]O[5]C)(H)2	109.6670	0.000	1	109.6670	0.000	1	113.9950	37.463	2	113.9950	37.463	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[5]O[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(H)2	118.3230	0.000	1	118.3230	0.000	1	113.9950	37.463	2	113.9950	37.463	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:N[5]-3:S-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HS)(S[5]C[5])(CH3)2	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[5]HS)(S[5]C[5])(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H){2|C<4>}	C(C[5]C[5]S[5]C)(H)3	111.2220	4.388	2	111.2220	19.257	2	111.2220	19.257	2	111.2220	19.257	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	C(C[5]C[5]S[5]C)(H)3	112.1695	0.237	2	112.1695	0.056	2	112.1695	0.056	2	112.1695	0.056	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]S)(CH3)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CH)(N[5]C[5])(CH3)2{1|N<3>,1|S<4>}	C[5](C[5]N[5]CC)(N[5]C[5]S)(CH3)(H){1|N<3>}	C(C[5]C[5]N[5]C)(H)3	112.4310	1.083	2	112.4310	1.174	2	112.4310	1.174	2	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|O<1>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	117.8190	0.000	1	117.8190	0.000	1	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	114.1609	3.270	20	114.1609	10.692	20	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.9003	3.061	6	113.5474	7.762	10	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.0180	2.655	4	113.5474	7.762	10	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Fe)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Fe<5>,1|C<3>}	C[5](C[5]O[5]CC)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.5215	5.815	2	114.5215	33.809	2	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Li)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Li<4>,1|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]Li)(CCCH)(H){1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.1538	0.640	4	114.1538	0.409	4	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Mn)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Mn<6>,1|B<4>}	C[5](C[5]O[5]CC)(N[5]C[5]Mn)(CCCH)(H){1|B<4>}	C(C[5]C[5]O[5]C)(H)3	115.0210	4.492	6	115.0210	20.179	6	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Os)(CHHS)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Os<6>,1|C<3>}	C[5](C[5]O[5]CC)(N[5]C[5]Os)(CHHS)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.9460	3.125	2	113.9460	9.768	2	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]P)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|O<1>,1|P<4>}	C[5](C[5]O[5]CC)(N[5]C[5]P)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.9675	4.135	4	113.9675	17.096	4	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Pd<4>,1|C<3>}	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.4617	4.251	4	114.7075	18.375	6	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Pd<4>,1|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H){1|C<4>}	C(C[5]C[5]O[5]C)(H)3	115.1990	6.077	2	114.7075	18.375	6	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Pd<4>,1|C<3>}	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCHH)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.5350	4.856	2	114.5350	23.585	2	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Re)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Re<6>,1|B<4>}	C[5](C[5]O[5]CC)(N[5]C[5]Re)(CCCH)(H){1|B<4>}	C(C[5]C[5]O[5]C)(H)3	115.7075	4.790	6	115.7075	22.945	6	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Zn<4>,1|B<4>}	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H){1|B<4>}	C(C[5]C[5]O[5]C)(H)3	114.0445	3.491	12	114.0798	12.695	14	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Zn<4>,1|C<3>}	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.2915	5.557	2	114.0798	12.695	14	114.3472	11.857	77	114.2987	11.660	79	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-4:C[5]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH)	C[5](C[6]C[6]O[6]H)(C[5]C[5,6]O)(C[5]O[5]CC)(H)	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5](C[6]C[6]O[6]H)(C[5]C[5,6]O)(C[5]O[5]CC)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	118.3070	0.000	1	118.3070	0.000	1	118.3070	0.000	1	114.7855	24.802	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-4:C[5]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH)	C[5](C[6]C[6]O[6]H)(C[5]C[5,6]O)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5](C[6]C[6]O[6]H)(C[5]C[5,6]O)(C[5]O[5]CC)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	111.2640	0.000	1	111.2640	0.000	1	111.2640	0.000	1	114.7855	24.802	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|O<1>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>}	C(C[5]C[5]N[5]C)(H)3	115.1100	2.790	2	115.1100	7.785	2	115.1100	7.785	2	115.1100	7.785	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.9778	0.868	14	113.7223	1.439	30	113.7223	1.439	30	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.4805	1.620	12	113.7223	1.439	30	113.7223	1.439	30	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<4>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>}	C(C[5]C[5]N[5]C)(H)3	113.2270	0.730	2	113.7223	1.439	30	113.7223	1.439	30	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|N<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>}	C(C[5]C[5]N[5]C)(H)3	113.8795	0.609	2	113.7223	1.439	30	113.7223	1.439	30	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<5>,1|C<3>}	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2{1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.0595	0.698	2	113.8630	0.538	4	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<6>,2|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2{2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.6665	0.986	2	113.8630	0.538	4	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Cu)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Cu<4>,2|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5]Cu)(CH3)2{2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.5995	2.244	2	113.5995	5.034	2	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Li)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Li<5>,1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5]Li)(CH3)2{1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.2780	0.741	2	114.2780	0.549	2	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<4>,1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.2000	0.501	2	113.4771	1.019	8	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<5>,1|H<1>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{1|H<1>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.3730	1.223	2	113.4771	1.019	8	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<5>,1|O<2>,1|O<3>}	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{1|O<2>,1|O<3>}	C(C[5]C[5]O[5]C)(H)3	113.2465	1.356	2	113.4771	1.019	8	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<6>,2|H<1>}	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{2|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.0890	1.440	2	113.4771	1.019	8	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5]Ru)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<8>,1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5]Ru)(CH3)2{1|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.2653	0.555	4	113.2653	0.308	4	113.6043	0.896	20	113.6751	1.202	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5])(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5,6]HH)(N[5]C[5])(CH3)2{1|Si<4>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CC)(H)2{1|Si<4>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.4740	0.235	2	112.4740	0.055	2	112.4740	0.055	2	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(O[5]C[5])(CH3)2	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]HH)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5]3)(C[5]O[5]CC)(H)2{1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.1575	1.100	2	113.1575	1.209	2	113.1575	1.209	2	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6,6])(CH3)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6,6])(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]C)(H)3	112.7890	0.191	2	112.7890	0.036	2	112.7890	0.036	2	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.0300	0.000	3	113.0300	0.000	3	113.0615	0.004	4	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]O[5])(CCHH)(CH3)	C[5](C[5,6]C[6]2O[5])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6]HH)(O[5]O[5])(CCHH)(CH3){2|C<4>}	C[5](C[5,6]C[6]2O[5])(C[5]O[5]CC)(H)2{2|C<4>,4|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.1560	0.000	1	113.1560	0.000	1	113.0615	0.004	4	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(Br)(H)2	112.6360	0.000	1	112.6360	0.000	1	114.3780	3.219	3	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CHHN)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CHHN){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]O[5]C)(Br)(H)2	115.2490	1.373	2	115.2490	1.886	2	114.3780	3.219	3	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(O[5]B[5])(CF3)2	C[5](C[5]B[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(F)3	C[5](C[5]C[5]HH)(O[5]B[5])(CF3)2{1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]B[5]CH)(C[5]O[5]CC)(H)2{2|C<3>}	C(C[5]C[5]O[5]C)(F)3	110.8260	0.000	1	110.8260	0.000	1	110.8260	0.000	1	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHO)(CH3)	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	111.6720	0.000	1	111.6720	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)2	C[5](C[5]C[5,5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	112.7163	0.536	6	112.7163	0.287	6	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5]C[5,5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CC)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.3420	0.000	1	113.3420	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.4880	0.000	1	113.4880	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CH3)	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CH3){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(H)3	111.0370	0.000	1	111.0370	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	115.0960	0.000	1	113.8505	3.103	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.6050	0.000	1	113.8505	3.103	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	111.4730	0.000	1	111.4730	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(H)3	114.0080	0.000	1	114.0080	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.5550	0.000	1	113.3270	0.926	5	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.5200	0.993	4	113.3270	0.926	5	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.0730	0.000	1	113.0730	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HO)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.1740	0.000	1	113.1740	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	111.8505	0.415	2	111.8505	0.172	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2{1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.3290	0.478	2	113.3290	0.228	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.5970	0.546	2	113.3970	0.159	6	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CH3)2{1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.2970	0.355	4	113.3970	0.159	6	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.6950	0.000	1	114.6950	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3){1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.9270	0.000	1	113.3815	0.595	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3){1|H<1>,1|N<4>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(H)3	112.8360	0.000	1	113.3815	0.595	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]N[5])(CH3)2	C[5](C[5]C[5]N[5]C)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]N[5])(CH3)2{3|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]O[5]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]O[5]C)(H)3	112.8240	1.348	2	112.8240	1.816	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3)	C[5](C[5]C[6a]O[5]O)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3){1|C<3>,1|O<2>}	C[5](C[5]C[6a]O[5]O)(C[5]O[5]CC)(H)2{2|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.0980	0.112	2	113.0980	0.012	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3){1|C<4>,1|O<2>}	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]C)(H)3	113.1455	0.926	2	113.1455	0.857	2	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3)	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3){2|C<4>}	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(H)3	115.0290	0.000	1	115.0290	0.000	1	113.1040	0.883	41	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]P[5]HH)(O[5]B[5])(CF3)2	C[5](C[5]O[5]CC)(P[5]B[5]CC)(H)2	C(C[5]C[5]O[5]C)(F)3	C[5](C[5]P[5]HH)(O[5]B[5])(CF3)2{2|C<3>,2|C<4>}	C[5](C[5]O[5]CC)(P[5]B[5]CC)(H)2{2|C<3>}	C(C[5]C[5]O[5]C)(F)3	109.9445	1.118	2	109.9445	1.250	2	109.9445	1.250	2	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	N[3x5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[3x5]HH)(O[5]Ge[3x5])(CH3)2	C[5](N[3x5]Ge[3x5]C[5]2)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]N[3x5]HH)(O[5]Ge[3x5])(CH3)2{1|Br<1>,2|C<4>,2|O<2>}	C[5](N[3x5]Ge[3x5]C[5]2)(C[5]O[5]CC)(H)2{1|Br<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5]O[5]C)(H)3	110.4890	0.235	2	110.4890	0.055	2	110.4890	0.055	2	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2	C[5](N[5]C[5]ReC)(C[5]S[5]CC)(H)2	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2{1|Re<5>,1|H<1>,2|C<4>}	C[5](N[5]C[5]ReC)(C[5]S[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]S[5]C)(H)3	111.9015	3.929	2	111.9015	15.440	2	111.9015	15.440	2	112.8685	1.734	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5]C[5,5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OSi)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]CC)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5]O[5]C)(OSi)(H)2	114.0720	0.000	1	114.0720	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CHHO)(CH3){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(OC)(H)2	110.5100	0.000	1	110.5100	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CHHO)	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CHHO){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(OH)(H)2	111.1170	0.000	1	111.1170	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>}	C(C[5]C[5]O[5]C)(OH)(H)2	114.3240	0.000	1	114.3240	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3){1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(OC)(H)2	110.6760	0.000	1	110.6760	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(CH3){1|H<1>,1|N<4>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(OH)(H)2	111.8360	0.000	1	111.8360	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3)	C[5](C[5]C[6a]O[5]O)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3){1|C<3>,1|O<2>}	C[5](C[5]C[6a]O[5]O)(C[5]O[5]CC)(H)2{2|C<3>}	C(C[5]C[5]O[5]C)(OH)(H)2	114.1520	0.288	2	114.1520	0.083	2	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3){1|C<4>,1|O<2>}	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]C)(OH)(H)2	114.1025	1.819	2	114.1025	3.310	2	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3)	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(OC)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CHHO)(CH3){2|C<4>}	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(OC)(H)2	113.0180	0.000	1	113.0180	0.000	1	112.9147	2.780	11	112.9147	2.780	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:2:4:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHO)(CH3)	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(OC[6])(CCCH)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(OC[6])(CCCH)(H)	115.9670	0.000	1	115.9670	0.000	1	115.9670	0.000	1	115.9670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]O[5])(CCHH)(CH3)	C[5](C[5,6]C[6]2O[5])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(COS)(H)2	C[5](C[5]C[5,6]HH)(O[5]O[5])(CCHH)(CH3){2|C<4>}	C[5](C[5,6]C[6]2O[5])(C[5]O[5]CC)(H)2{2|C<4>,4|H<1>}	C(C[5]C[5]O[5]C)(COS)(H)2	114.8870	0.000	1	114.8870	0.000	1	114.8870	0.000	1	112.7978	2.415	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(CCH)(H)2	112.1370	0.000	1	112.1370	0.000	1	112.0657	2.674	3	112.7978	2.415	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]C)(COO)(H)2	110.3960	0.000	1	110.3960	0.000	1	112.0657	2.674	3	112.7978	2.415	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2{2|C<4>}	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(COO)(H)2	113.6640	0.000	1	113.6640	0.000	1	112.0657	2.674	3	112.7978	2.415	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CHHN)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(NC[6a]H)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CHHN){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]O[5]C)(NC[6a]H)(H)2	112.8515	0.865	2	112.8515	0.748	2	112.8515	0.748	2	112.7978	2.415	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:3:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(COO)(OH)(H)	111.0940	1.413	3	111.0940	1.998	3	111.0940	1.998	3	111.0940	1.998	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	119.8510	0.000	3	119.8510	0.000	3	119.8510	0.000	3	115.5212	14.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CH3)	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CH3){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(CHHO)(H)2	112.9560	0.000	1	112.9560	0.000	1	112.9234	2.523	5	115.5212	14.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CHHO)	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CHHO){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(CHHO)(H)2	113.2790	0.000	1	113.2790	0.000	1	112.9234	2.523	5	115.5212	14.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(CC[6]HH)(H)2	110.6630	0.000	1	110.6630	0.000	1	112.9234	2.523	5	115.5212	14.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	112.6140	0.000	1	112.6140	0.000	1	112.9234	2.523	5	115.5212	14.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2{2|C<4>}	C[5](C[5]O[5]CC)2(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(H)2	115.1050	0.000	1	115.1050	0.000	1	112.9234	2.523	5	115.5212	14.297	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	111.3690	0.000	1	111.3690	0.000	1	112.1940	1.659	4	111.9124	1.641	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	111.5720	0.000	1	111.5720	0.000	1	112.1940	1.659	4	111.9124	1.641	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	111.7210	0.000	1	111.7210	0.000	1	112.1940	1.659	4	111.9124	1.641	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(CHHO)(OH)(H)	114.1140	0.000	1	114.1140	0.000	1	112.1940	1.659	4	111.9124	1.641	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HO)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	111.9124	1.641	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CH3)2(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{2|C<4>}	C(C[5]C[5]O[5]C)(CH3)2(H)	112.0980	0.000	1	112.0980	0.000	1	112.0980	0.000	1	112.0980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:1:1:	4:4:4:4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(CH3)3	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(CH3)3	113.0290	0.000	1	113.0290	0.000	1	113.0290	0.000	1	113.0290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(CC[6a]HN)(O[5]C[5])(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)2{1|O<1>}	C[5](C[5]O[5]CC)(CC[6a]HN)(O[5]C[5])(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	114.2100	1.426	2	114.2100	2.032	2	114.2100	2.032	2	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHO)(CH3)	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	112.0720	0.000	1	112.0720	0.000	1	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,6])(CH3)2	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5,6])(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]O[5]CC)(OC)(H){2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.1220	4.002	2	112.1220	16.018	2	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	111.6700	0.508	2	111.6700	0.258	2	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.0855	1.638	2	112.2195	4.646	4	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)2{1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	112.3535	3.344	2	112.2195	4.646	4	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	114.5180	0.000	1	114.5180	0.000	1	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	114.5050	0.000	1	114.5050	0.000	1	112.5052	4.047	11	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(S[5]S[5])(CH3)2	C[5](C[5]S[5]CC)(C[5]S[5]HH)(OH)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]C[5]HO)(S[5]S[5])(CH3)2{2|H<1>}	C[5](C[5]S[5]CC)(C[5]S[5]HH)(OH)(H)	C(C[5]C[5]S[5]C)(H)3	110.9460	1.838	2	110.9460	3.380	2	110.9460	3.380	2	112.5246	4.039	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:N-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CC)(NN)(H)	C(C[5]C[5]O[5]C)(OC)(H)2	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)2{2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CC)(NN)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]C)(OC)(H)2	113.7920	0.158	3	113.7920	0.025	3	112.2358	5.826	6	112.5808	4.291	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:N-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CC)(NN)(H)	C(C[5]C[5]O[5]C)(OS)(H)2	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)2{2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CC)(NN)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]O[5]C)(OS)(H)2	110.6797	2.697	3	110.6797	7.275	3	112.2358	5.826	6	112.5808	4.291	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CHHO)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CHHO){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(OH)(H)2	113.5980	0.000	1	113.5980	0.000	1	113.2707	1.528	3	112.5808	4.291	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(OSi)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(OSi)(H)2	114.3100	0.000	1	114.3100	0.000	1	113.2707	1.528	3	112.5808	4.291	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CH3){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CC)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]C)(OH)(H)2	111.9040	0.000	1	111.9040	0.000	1	113.2707	1.528	3	112.5808	4.291	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CCH)(H)2	112.2930	0.000	1	112.2930	0.000	1	112.2930	0.000	1	112.2930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(OC)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	113.1760	0.000	1	113.1760	0.000	1	112.4905	0.940	2	112.4905	0.940	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CHHO)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CHHO){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CHHO)(H)2	111.8050	0.000	1	111.8050	0.000	1	112.4905	0.940	2	112.4905	0.940	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:2:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHO)(CH3)	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	117.5820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{2|C<3>}	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H){1|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.2465	4.231	2	113.2465	17.898	2	113.2465	17.898	2	114.3289	6.831	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.7705	0.306	2	113.7705	0.094	2	113.7705	0.094	2	114.3289	6.831	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[6]-4:N[5]-3:H-1:	C[5]-4:Cl-1:Cl-1:H-1:	C[5](C[5]C[6]N[5]H)(O[5]C[5])(CCl2H)(CH3)	C[5](C[5]O[5]CC)(C[6]C[6]2H)(N[5]C[5]H)(H)	C(C[5]C[5]O[5]C)(Cl)2(H)	C[5](C[5]C[6]N[5]H)(O[5]C[5])(CCl2H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5]O[5]CC)(C[6]C[6]2H)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(Cl)2(H)	112.7125	0.605	2	112.7125	0.366	2	112.7125	0.366	2	114.3289	6.831	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[6]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]N[5]H)(O[5]C[5])(CCl2H)(CH3)	C[5](C[5]O[5]CC)(C[6]C[6]2H)(N[5]C[5]H)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[6]N[5]H)(O[5]C[5])(CCl2H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5]O[5]CC)(C[6]C[6]2H)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	117.5860	0.222	2	117.5860	0.049	2	117.5860	0.049	2	114.3289	6.831	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[3x5])(CH3)2	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]CH)(O[5]C[3x5])(CH3)2{1|C<3>,1|C<4>,2|O<2>}	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.3455	1.443	2	113.3455	2.083	2	113.7438	1.928	24	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.4442	1.497	12	113.4237	2.273	16	113.7438	1.928	24	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{2|C<4>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.3623	1.771	4	113.4237	2.273	16	113.7438	1.928	24	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	114.6868	0.282	5	114.6868	0.080	5	113.7438	1.928	24	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	114.9470	0.000	1	114.9470	0.000	1	113.7438	1.928	24	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]H)(O[5]C[5,5])(CH3)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]H)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,5]C[5]H)(O[5]C[5,5])(CH3)2{2|H<1>,2|O<2>,3|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]H)(C[5]O[5]CC)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.4750	2.427	2	113.4750	5.889	2	113.4750	5.889	2	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.3695	2.881	2	113.3695	8.303	2	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|H<1>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	113.5602	1.930	4	113.5602	3.727	4	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.1975	1.481	4	113.7251	1.968	14	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.9361	1.392	10	113.7251	1.968	14	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CHHN)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CHHN)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.5630	1.498	2	113.5630	2.243	2	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	114.1767	2.495	6	114.1767	6.227	6	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	113.9395	0.129	2	113.9395	0.017	2	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	112.1090	0.000	1	112.1090	0.000	1	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(CH3){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	116.8240	0.000	1	116.8240	0.000	1	113.8165	2.972	32	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)2(I)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)2(I)	112.2400	0.000	1	112.2400	0.000	1	111.8770	0.264	2	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(H)2(I)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(H)2(I)	111.5140	0.000	1	111.5140	0.000	1	111.8770	0.264	2	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]C[5,5])(CH3)2	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]2H)(O[5]C[5,5])(CH3)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.5620	4.654	2	114.5797	4.432	6	114.5797	4.432	6	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(O[5]C[5,5])(CH3)2	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]2H)(O[5]C[5,5])(CH3)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.5885	0.407	4	114.5797	4.432	6	114.5797	4.432	6	113.7903	2.710	66	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(OH)(H)2	112.6918	1.366	5	112.6918	1.866	5	112.7532	1.515	6	112.8131	1.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]O[5]C)(OH)(H)2	113.0600	0.000	1	113.0600	0.000	1	112.7532	1.515	6	112.8131	1.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(CH3)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(OSi)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(CH3){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(OSi)(H)2	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	112.8131	1.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2{1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	117.1720	0.000	1	117.1720	0.000	1	112.3027	19.874	3	114.1307	26.617	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2{1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	111.3140	0.000	1	111.3140	0.000	1	112.3027	19.874	3	114.1307	26.617	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	108.4220	0.000	1	108.4220	0.000	1	112.3027	19.874	3	114.1307	26.617	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	119.6150	0.000	1	119.6150	0.000	1	119.6150	0.000	1	114.1307	26.617	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:2:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	113.4767	0.573	3	113.4767	0.329	3	113.4767	0.329	3	113.4767	0.329	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:4:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(CCHH)2(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CCHH)2(H)	115.6750	0.000	1	115.6750	0.000	1	115.6750	0.000	1	115.6750	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	107.9250	0.311	2	107.9250	0.097	2	108.2973	0.464	3	108.2973	0.464	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:4:2:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	109.0420	0.000	1	109.0420	0.000	1	108.2973	0.464	3	108.2973	0.464	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C(C[5]C[5]O[5]C)(H)3	115.6310	0.000	1	115.6310	0.000	1	115.6310	0.000	1	115.6310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:2:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC)	C(C[5]C[5]O[5]C)(OH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)2{1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]C)(OH)(H)2	114.6565	0.655	2	114.6565	0.430	2	113.3088	2.910	4	113.3088	2.910	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:2:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC)	C(C[5]C[5]O[5]C)(OS)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)2{1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC){1|H<1>,1|N<3>}	C(C[5]C[5]O[5]C)(OS)(H)2	111.9610	1.017	2	111.9610	1.034	2	113.3088	2.910	4	113.3088	2.910	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:2:	4:4:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C(C[5]C[5]O[5]C)(CC[4]HO)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C(C[5]C[5]O[5]C)(CC[4]HO)(H)2	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:3:	4:2:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(CHHO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	C(C[5]C[5]O[5]C)(OC)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(CHHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	C(C[5]C[5]O[5]C)(OC)(H)2	115.8150	0.000	1	115.8150	0.000	1	115.8150	0.000	1	115.8150	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:3:	4:3:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(CHHO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	C(C[5]C[5]O[5]C)(C[5]C[5]2)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(CHHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]2)(H)2	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:2:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6,6]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]CC)(O[5]C[5,3x6])(CH3)2	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]O[5]CC)(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6,6]CC)(O[5]C[5,3x6])(CH3)2{1|H<1>,3|C<4>}	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]O[5]CC)(CH3)2{2|H<1>,3|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.8230	1.556	2	114.8230	2.420	2	114.8230	2.420	2	114.8230	2.420	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[6a]C[6a]2)(O[5]C[5,6a])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[5]C[5,6a]HH)(C[6a]C[6a]2)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(H)2{1|H<1>,4|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	111.4130	0.000	1	111.4130	0.000	1	111.4350	0.001	2	111.4350	0.001	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[6a]C[6a]2)(O[5]C[5,6a])(CH3)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[6a]O[5]C)(H)2	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[5]C[5,6a]HH)(C[6a]C[6a]2)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5]C[6a]O[5]C)(H)2{5|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	111.4570	0.000	1	111.4570	0.000	1	111.4350	0.001	2	111.4350	0.001	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:N[5]-2:C-4:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5])(CF3)	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]C)(O[5]C[5])(H)	C(C[5]C[6a]C[5]N[5])(F)3	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5])(CF3){1|N<2>,3|C<3>,3|H<1>}	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]C)(O[5]C[5])(H){2|H<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(F)3	113.5960	0.000	1	113.5960	0.000	1	113.5960	0.000	1	114.3020	0.997	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HO)(C[6a]C[6a]2)(O[5]C[5,6a])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OH)(H)	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[5]C[5,6a]HO)(C[6a]C[6a]2)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OH)(H){1|H<1>,4|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	114.3020	0.997	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:2:1:	4:4:1:1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]HO)(C[6a]C[6a]2)(O[5]C[5,6a])(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OC)(H)	C(C[5]C[6a]C[5]O[5])(CCHH)(H)2	C[5](C[5]C[5,6a]HO)(C[6a]C[6a]2)(O[5]C[5,6a])(CCHH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(OC)(H){1|H<1>,4|C<3>}	C(C[5]C[6a]C[5]O[5])(CCHH)(H)2	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(O[5]C[5,6a])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(O[5]C[5,6a])(CH3){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(H){1|C<4>,1|H<1>,5|C<3>}	C(C[5]C[5]2O[5])(H)3	113.3900	0.000	1	113.3900	0.000	1	113.3900	0.000	1	113.7795	0.303	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]S[5a])(O[5]C[5,6a])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]O[5]C)(C[6a]C[6a]2)(H)	C(C[5]C[5a]C[5]O[5])(H)3	C[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]S[5a])(O[5]C[5,6a])(CH3){1|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]O[5]C)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,1|S<2>,2|H<1>,4|C<3>}	C(C[5]C[5a]C[5]O[5])(H)3	114.1690	0.000	1	114.1690	0.000	1	114.1690	0.000	1	113.7795	0.303	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(CCC)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6a]C[5]C)(C[5]C[5]H)(O[5]C[5])(CH3){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(CCC){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2O[5])(H)3	114.2620	0.000	1	114.2620	0.000	1	114.2620	0.000	1	113.3978	1.457	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5]H)(O[5]C[5])(CH3){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2O[5])(H)3	111.6460	0.000	1	111.6460	0.000	1	111.6460	0.000	1	113.3978	1.457	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C(C[5]C[5]2S[5])(H)3	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,1|S<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5]2S[5])(H)3	113.5560	0.000	1	113.8415	0.163	2	113.8415	0.163	2	113.3978	1.457	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C(C[5]C[5]2S[5])(H)3	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C(C[5]C[5]2S[5])(H)3	114.1270	0.000	1	113.8415	0.163	2	113.8415	0.163	2	113.3978	1.457	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]2)(O[5]C[5])(CCHH)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H)	C(C[5]C[5]2O[5])(CH3)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]2)(O[5]C[5])(CCHH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>}	C(C[5]C[5]2O[5])(CH3)(H)2	110.7660	0.000	1	110.7660	0.000	1	110.7660	0.000	1	110.7660	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(O[5]C[5])(CH3)	C[5](C[5]C[6a]O[5]C)(C[6a]C[6a]2)(O[5]C[5])(H)	C(C[5]C[6a]C[5]O[5])(H)3	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(O[5]C[5])(CH3){1|C<4>,3|H<1>,4|C<3>}	C[5](C[5]C[6a]O[5]C)(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[6a]C[5]O[5])(H)3	110.4170	0.000	1	110.4170	0.000	1	110.4170	0.000	1	110.4170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[6a]-3:N[5]-2:C-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(CF3)	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	C(C[5]C[6a]C[5]N[5])(F)3	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(CF3){1|S<4>,3|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(F)3	109.0340	0.000	1	109.0340	0.000	1	109.0340	0.000	1	109.0340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:3:3:1:	4:2:1:1:	C[5]-4:C[6a]-3:N[5]-2:C-4:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(CHHO)	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C(C[5]C[6a]C[5]N[5])(OO)(H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(CHHO){2|H<1>,6|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){2|H<1>,7|C<3>}	C(C[5]C[6a]C[5]N[5])(OO)(H)2	114.6470	0.000	1	114.6470	0.000	1	114.6470	0.000	1	114.6470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:3:3:2:	4:4:3:1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[6a]N[5]O)(C[6a]C[6a]2)(O[5]C[5])(CCCH)	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[5]C[6a]N[5]O)(C[6a]C[6a]2)(O[5]C[5])(CCCH){1|O<1>,2|H<1>,5|C<3>}	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,2|H<1>,6|C<3>}	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	114.4110	0.000	1	114.4110	0.000	1	114.4110	0.000	1	114.4110	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:S-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a])(CCHH)	C[5](C[5]C[5]CS)(C[5]O[5]CH)(H)2	C(C[5]C[5]2S)(CCHO)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a])(CCHH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CS)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]2S)(CCHO)(H)2	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(C[5]C[5]O)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]2H)(C[5]C[5]H)(O[5]C[5])(CH3){1|C<3>,1|C<4>,2|O<1>,3|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2O[5])(H)3	112.3700	0.000	1	112.3700	0.000	1	112.5455	0.062	2	112.4294	0.173	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]N[5]O)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]2H)(C[5]N[5]O)(O[5]C[5])(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H){1|N<2>,2|C<3>,2|O<1>}	C(C[5]C[5]2O[5])(H)3	112.7210	0.000	1	112.7210	0.000	1	112.5455	0.062	2	112.4294	0.173	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]C)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]C)(O[5]C[5])(CH3){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	112.1170	0.000	1	112.1170	0.000	1	112.0430	0.011	2	112.4294	0.173	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CH3){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	C(C[5]C[5]2O[5])(H)3	111.9690	0.000	1	111.9690	0.000	1	112.0430	0.011	2	112.4294	0.173	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](C[5]C[5]S[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H)	C(C[5]C[5]2S[5])(H)3	C[5](C[5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]S[5]C)(C[5]C[5]HH)(C[5]N[5]O)(H){1|N<2>,2|C<3>,2|O<1>}	C(C[5]C[5]2S[5])(H)3	112.9700	0.000	1	112.9700	0.000	1	112.9700	0.000	1	112.4294	0.173	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHH)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHH){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	C(C[5]C[5]2O[5])(CCHH)(H)2	110.9040	1.263	2	110.9040	1.595	2	110.9040	1.595	2	110.9040	1.595	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHO)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[5]C[5]2O[5])(CCHH)(OC)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHO){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(CCHH)(OC)(H)	111.6220	0.000	1	111.6220	0.000	1	111.6220	0.000	1	111.6220	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]2H)(C[5]C[5]H)(O[5]C[5])(CH3){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2O[5])(H)3	113.6320	0.000	1	114.1073	0.204	3	114.1073	0.204	3	114.1073	0.204	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]2H)(C[5]C[5]H)(O[5]C[5])(CH3){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5,5]HH)(C[5]O[5]CC)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5]2O[5])(H)3	114.3450	0.262	2	114.1073	0.204	3	114.1073	0.204	3	114.1073	0.204	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:2:4:	4:4:4:2:	4:2:1:1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]C[5]O)(C[5]C[5,5]O)(O[5]C[5,5])(CHHO)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]C)(C[5]O[5]CH)(OH)	C(C[5]C[5]2O[5])(OSi)(H)2	C[5](C[5]C[5,5]C[5]O)(C[5]C[5,5]O)(O[5]C[5,5])(CHHO){2|C<4>,4|H<1>,4|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]C)(C[5]O[5]CH)(OH){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2O[5])(OSi)(H)2	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	116.2260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:3:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-3:C-4:	C[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	C[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	C[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(CCHH)(H)2	116.9428	1.354	5	117.0531	1.957	7	117.0531	1.957	7	117.0531	1.957	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:3:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-3:C-4:	C[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	C[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	C[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C(C[5]C[5]N[5]C)(CCHH)(H)2	117.3290	2.049	2	117.0531	1.957	7	117.0531	1.957	7	117.0531	1.957	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OH)(H)	C(C[5]C[6a]C[5]N[5])(H)3	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OH)(H){1|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(H)3	110.2470	0.000	1	110.2470	0.000	1	110.2470	0.000	1	110.2470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OC)(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(OC)(H){1|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(H)2	109.7290	0.000	1	109.7290	0.000	1	109.7290	0.000	1	109.7290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:4:3:3:	4:4:1:1:	C[5]-4:C[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO)	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[6a]C[5]2)(CH3)(H)2	114.4380	0.000	1	114.4380	0.000	1	114.4380	0.000	1	114.4380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:4:4:4:	4:3:1:1:	C[5]-4:N[5]-3:B[5]-3:C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3)	C(C[5]B[5]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(C[5]B[5]C[5]N[5])(C[6a]C[6a]2)(H)2	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	108.5800	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	3:4:4:4:	4:4:1:1:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3)	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(OH)(H){2|C<4>}	C(C[5]C[5]2C)(H)3	110.4925	0.296	2	110.4925	0.088	2	110.4925	0.088	2	110.4925	0.088	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:2:1:	4:2:1:1:	C[5]-4:C[6a]-3:N[5]-3:C-4:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(CHHO)	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(O[5]C[5])(H)	C(C[5]C[6a]C[5]N[5])(OH)(H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(CHHO){1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(OH)(H)2	113.3930	0.000	1	113.3930	0.000	1	113.3930	0.000	1	113.3930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]C)(C[5]C[5]H)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]C)(C[5]C[5]H)(CH3)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2C)(C[5]C[5]C)(C[5]C[5]H)(CH3){1|H<1>,2|C<3>,3|C<4>}	C[5](C[5]C[5]2C)(C[5]C[5]C)(C[5]C[5]H)(CH3){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5]3)(H)3	110.6730	0.000	2	110.6730	0.000	2	111.7093	3.222	3	111.9665	2.413	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2C)(C[5]N[5]C)(C[5]N[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]N[5]C)(C[5]N[5]O)(CH3)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2C)(C[5]N[5]C)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5](C[5]C[5]2C)(C[5]N[5]C)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C(C[5]C[5]3)(H)3	113.7820	0.000	1	113.7820	0.000	1	111.7093	3.222	3	111.9665	2.413	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:3:4:	4:1:1:1:	C[5]-4:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:N[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)	C[5](C[5]C[5]N[5]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[5]N[5]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5]2N[5])(H)3	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	111.9665	2.413	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)(CH3)	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)(CH3){4|H<1>,6|C<3>}	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,6|C<3>}	C(C[5]C[6a]C[5]2)(H)3	111.4120	0.024	2	111.4120	0.001	2	111.4120	0.001	2	111.4120	0.001	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:3:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.0607	0.436	3	109.0607	0.190	3	109.0607	0.190	3	109.0607	0.190	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]H)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>}	C(C[5]C[5]2C)(H)3	110.3930	0.000	1	110.3930	0.000	1	110.8850	0.484	2	111.2703	0.688	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CH3){1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.3770	0.000	1	111.3770	0.000	1	110.8850	0.484	2	111.2703	0.688	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:N-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(NCdC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(NCdC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2N)(H)3	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	111.2703	0.688	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(CC[6a]HH)	C[5](C[5]C[5]N[5]C)(C[5]N[5]HH)(H)2	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(CC[6a]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5]N[5]C)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	114.2050	0.339	2	114.2050	0.115	2	114.2050	0.115	2	114.2050	0.115	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|S<4>}	C(C[5]C[5]2C)(CCHH)(H)2	112.0480	0.000	1	112.0480	0.000	1	112.0480	0.000	1	112.9755	1.721	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C[6a]-3:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:Si-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(C[6a]C[6a]2)(CSiHH)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]C[5]C)(H)2	C(C[5]C[6a]C[5]2)(SiC3)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(C[6a]C[6a]2)(CSiHH){1|Si<4>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]C[5]C)(H)2{1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[6a]C[5]2)(SiC3)(H)2	113.9030	0.000	1	113.9030	0.000	1	113.9030	0.000	1	112.9755	1.721	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]C)(CC[5]H)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){2|C<4>}	C(C[5]C[5]2C)(H)3	109.1510	0.000	1	109.1510	0.000	1	109.1510	0.000	1	110.9600	6.545	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:S-3:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(SC[6a]O)(CH3)	C[5](C[5]C[5]CS)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2S)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(SC[6a]O)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CS)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2S)(H)3	112.7690	0.000	1	112.7690	0.000	1	112.7690	0.000	1	110.9600	6.545	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:3:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3)	C[5](C[5]C[5]CC)2(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)2(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	115.9370	0.000	1	115.9370	0.000	1	115.9370	0.000	1	115.9370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	2:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	O[5]-2:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5,5,6]C)(CH3)(H)	C[5](O[5]C[5,5,6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5,5,6]C)(CH3)(H){2|C<3>,2|C<4>}	C[5](O[5]C[5,5,6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]N[5]H)(H)3	115.7647	0.638	4	115.7647	0.406	4	115.7647	0.406	4	115.7647	0.406	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:O[5]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]As[5,5]H)(CH3)(H)	C[5](C[6a]C[6a]2)(O[5]As[5,5])(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]As[5,5]H)(CH3)(H){1|N<3>,1|O<2>,3|C<3>}	C[5](C[6a]C[6a]2)(O[5]As[5,5])(C[5]N[5]CH)(H){1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	114.4925	0.549	2	114.4925	0.302	2	114.4925	0.302	2	114.4925	0.302	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:3:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:N[5]-3:C[5]-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]2N[5])(N[5]P[5,5]C)(CCCH)(H)	C[5](C[6a]C[6a]2)2(N[5]P[5,5]H)(C[5]N[5]CH)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2N[5])(N[5]P[5,5]C)(CCCH)(H){1|H<1>,2|N<3>,4|C<3>}	C[5](C[6a]C[6a]2)2(N[5]P[5,5]H)(C[5]N[5]CH){1|C<4>,2|N<3>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.4215	0.151	2	117.4215	0.023	2	117.4215	0.023	2	117.4215	0.023	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(H){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	116.6870	0.000	1	116.6870	0.000	1	116.6870	0.000	1	116.6870	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(H){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	117.4620	0.243	2	117.4620	0.059	2	117.4620	0.059	2	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	117.3460	0.000	1	117.3460	0.000	1	117.3460	0.000	1	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CH3)(H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CH3)(H){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.6840	0.000	1	114.6840	0.000	1	114.6840	0.000	1	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CH3)(H)	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CH3)(H){5|C<3>}	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){2|H<1>,5|C<3>}	C(C[5]C[5]2H)(H)3	113.1540	0.000	1	113.1540	0.000	1	113.1540	0.000	1	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(CF3)(H)	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(CF3)(H){1|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(F)3	112.1950	0.000	1	112.1950	0.000	1	112.1950	0.000	1	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.0400	0.000	1	116.3567	0.256	3	116.3330	0.173	4	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.5150	0.601	2	116.3567	0.256	3	116.3330	0.173	4	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(H)3	116.2620	0.000	1	116.2620	0.000	1	116.3330	0.173	4	115.7635	3.429	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(CN[5]HH)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(CN[5]HH)(H){4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	115.5600	0.000	1	115.5600	0.000	1	115.5600	0.000	1	115.0278	0.378	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(CCHH)(H){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(COO)(H)2	114.5415	0.729	2	114.5415	0.531	2	114.5415	0.531	2	115.0278	0.378	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.2480	0.355	2	115.2480	0.126	2	115.2480	0.126	2	115.0278	0.378	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[5]C[5]C)(CHHO)(H)	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]C[5])	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[6a]2O[5])(C[5]C[5]C)(CHHO)(H){1|C<4>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]C[5]){1|C<4>,4|H<1>,5|C<3>}	C(C[5]C[5]2H)(OC)(H)2	116.9640	0.000	1	116.9640	0.000	1	116.9640	0.000	1	116.9640	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-3:F-1:H-1:	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCFH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(CNO)(F)(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCFH)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5]){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(CNO)(F)(H)	116.7473	2.012	3	116.7035	2.706	4	116.7035	2.706	4	115.4977	3.224	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-3:F-1:H-1:	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCFH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(CNO)(F)(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCFH)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5]){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C(C[5]C[5]N[5]H)(CNO)(F)(H)	116.5720	0.000	1	116.7035	2.706	4	116.7035	2.706	4	115.4977	3.224	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCHH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCHH)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5]H)(CNO)(H)2	113.9250	1.503	2	114.2920	0.941	4	114.2920	0.941	4	115.4977	3.224	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCHH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCHH)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5]){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(CNO)(H)2	114.6590	0.153	2	114.2920	0.941	4	114.2920	0.941	4	115.4977	3.224	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]2O[5])(N[5]B[5]C[6])(CCCH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]B[5])	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]B[5]C[6])(CCCH)(H){1|Ir<8>,1|N<3>,5|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]B[5]){1|Ir<8>,4|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.8910	0.000	1	114.8910	0.000	1	116.5503	1.106	8	116.5503	1.106	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5]){1|O<1>,4|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.9553	0.826	6	116.9553	0.682	6	116.5503	1.106	8	116.5503	1.106	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:2:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]2O[5])(N[5]C[5]S)(CCCH)(H)	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]S)(CCCH)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]N[5]CH)(O[5]C[5]){1|O<1>,1|S<2>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.7790	0.000	1	115.7790	0.000	1	116.5503	1.106	8	116.5503	1.106	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CH3)(H){1|N<3>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	118.2630	0.000	1	118.2630	0.000	1	118.2630	0.000	1	118.2630	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	3:4:4:3:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:N-3:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CN)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	115.4440	0.000	1	115.4440	0.000	1	115.4440	0.000	1	115.4440	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)(H){1|C<3>,1|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(H)2{2|C<4>,2|O<1>}	C(C[5]C[5]2H)(H)3	115.0940	0.000	1	115.0940	0.000	1	115.0940	0.000	1	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	115.1820	0.000	1	115.1820	0.000	1	114.1465	2.145	2	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CH3)(H){1|C<3>,1|N<3>}	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]CH)(H)2{1|B<3>,1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	113.1110	0.000	1	113.1110	0.000	1	114.1465	2.145	2	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(CH3)(H)	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(CH3)(H){1|C<3>,1|C<4>,1|S<4>}	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]CH)(H)2{1|C<4>,2|O<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	111.4765	0.326	2	111.4765	0.106	2	111.4765	0.106	2	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	114.3755	0.223	2	113.2728	1.711	4	115.1959	4.144	9	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	112.1700	0.468	2	113.2728	1.711	4	115.1959	4.144	9	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]N)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]N)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	116.7344	0.590	5	116.7344	0.348	5	115.1959	4.144	9	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(CH3)(H)	C[5](N[5,6]C[5,6]C[6,6])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(CH3)(H){1|C<3>,1|C<4>}	C[5](N[5,6]C[5,6]C[6,6])(C[5]N[5]CH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	114.4958	4.191	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NS)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(NS)(H)2	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	112.2738	0.421	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CHHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CHHO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(H)2	112.2060	0.154	2	112.2060	0.024	2	112.2060	0.024	2	112.2738	0.421	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHO)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHO)(H){3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(H)2	113.1230	0.000	1	113.1230	0.000	1	113.1230	0.000	1	112.2738	0.421	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(COO)(H)2	117.2030	0.000	1	117.2030	0.000	1	117.2030	0.000	1	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(CCHH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(CCHH)(H){2|C<3>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(H)2{1|C<2>,1|C<4>,2|C<3>}	C(C[5]C[5]2H)(COO)(H)2	112.3170	0.000	1	112.3170	0.000	1	112.3170	0.000	1	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(CCO)(H)2	114.8406	0.797	10	114.8406	0.636	10	114.0701	2.291	14	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CCH)(H)2	112.0700	1.714	2	112.0700	2.938	2	114.0701	2.291	14	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CNO)(H)2	112.2175	0.565	2	112.2175	0.319	2	114.0701	2.291	14	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NHS)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(NHS)(H)2	111.0005	0.238	2	111.0005	0.057	2	111.0005	0.057	2	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CC[6a]HH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]S)(CC[6a]HH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(H)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.1680	0.000	1	114.1680	0.000	1	114.1680	0.000	1	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|Pd<4>,1|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Pd<4>,1|C<4>,2|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.3860	0.000	1	114.3860	0.000	1	113.3530	1.698	9	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CC[6a]HH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Ni<4>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.4945	0.278	2	113.4945	0.077	2	113.3530	1.698	9	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Pd<4>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.8937	0.522	3	113.8937	0.273	3	113.3530	1.698	9	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|C<3>,1|N<2>,1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	111.2120	0.000	2	112.3737	4.048	3	113.3530	1.698	9	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|H<1>,2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|H<1>,1|S<4>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.6970	0.000	1	112.3737	4.048	3	113.3530	1.698	9	113.6731	2.792	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	116.6567	0.183	3	116.6567	0.034	3	116.6567	0.034	3	115.9115	0.993	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6]HH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	116.2686	0.509	5	116.2686	0.259	5	116.2686	0.259	5	115.9115	0.993	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CF3)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(H)2{3|C<3>}	C(C[5]C[5]N[5]H)(CF3)(H)2	114.3790	0.000	1	114.3790	0.000	1	114.3790	0.000	1	115.9115	0.993	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CHHS)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]S)(CHHS)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(H)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	115.4020	0.000	1	115.4020	0.000	1	115.4020	0.000	1	115.9115	0.993	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5,5a]HH)(N[5]C[5,5a]S)(CCHH)(H)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]N[5,5a]HH)(N[5]C[5,5a]S)(CCHH)(H){1|C<3>,1|N<2>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]N[5]CH)(H)2{1|N<2>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.9330	0.000	1	113.9330	0.000	1	113.9330	0.000	1	115.9115	0.993	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CF3)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHN)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CF3)(NHS)(H)	116.1140	0.000	1	116.1140	0.000	1	116.1140	0.000	1	116.1140	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(CCCH)(H)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(CCCH)(H){1|C<3>,1|N<3>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CH3)2(H)	116.0130	0.617	2	116.0130	0.380	2	116.0130	0.380	2	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)2(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)2(CH3)(H)	114.1115	2.081	2	114.1115	4.331	2	114.1115	4.331	2	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|H<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.7315	2.039	2	116.7315	4.156	2	115.2080	2.549	16	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Co)(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Co)(CCCH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Co<5>,3|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.8730	2.212	3	113.8730	4.895	3	115.2080	2.549	16	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>,1|C<4>}	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(H)2{1|Ni<4>,1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.1635	0.882	2	114.1635	0.778	2	115.2080	2.549	16	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Ni<4>,3|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.1243	0.649	4	115.1243	0.421	4	115.2080	2.549	16	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Pd<4>,3|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.8844	1.394	5	115.8844	1.942	5	115.2080	2.549	16	115.1789	2.454	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	115.2640	0.000	1	115.2640	0.000	1	115.2640	0.000	1	115.2640	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]N[5,5]HH)(N[5]C[5,5]H)(CC3)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5,5]HH)(N[5]C[5,5]H)(CC3)(H){1|C<4>,1|N<3>}	C[5](N[5,5]C[5,5]C[5])(C[5]N[5]CH)(H)2{1|C<4>,1|N<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CH3)3	116.7798	0.799	4	116.7798	0.638	4	116.7798	0.638	4	116.0365	2.015	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]N[5]HH)(N[5]C[5]H)(CC3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]HH)(N[5]C[5]H)(CC3)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	115.4250	0.000	1	115.4250	0.000	1	114.5500	1.531	2	116.0365	2.015	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC3)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{1|Pd<4>,3|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	113.6750	0.000	1	113.6750	0.000	1	114.5500	1.531	2	116.0365	2.015	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OC[6])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OC[6])(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.2575	0.934	2	113.2575	0.873	2	113.1427	0.476	3	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OSi)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(OSi)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	112.9130	0.000	1	112.9130	0.000	1	113.1427	0.476	3	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	115.5820	1.258	17	115.5767	1.043	30	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	115.5698	0.641	13	115.5767	1.043	30	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(CH3)(H){1|S<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|S<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.0460	0.720	2	116.0460	0.518	2	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]Ru)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5]Ru)(CH3)(H){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|Ru<6>,1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.4920	0.000	1	112.4920	0.000	1	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|O<1>,1|S<3>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	115.2730	0.403	2	115.2730	0.162	2	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]P[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]P[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]P[5]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]P[5])(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	114.9462	0.941	11	114.8657	0.882	12	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]P[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]P[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]P[5]C)(CH3)(H){1|N<3>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]P[5])(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.9810	0.000	1	114.8657	0.882	12	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]S[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]S[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]S[5]C)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]S[5])(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.4220	0.000	1	112.4220	0.000	1	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]S[5]H)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]S[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]S[5]H)(CH3)(H){2|C<3>,2|O<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]S[5])(H){2|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.4760	0.000	1	116.4760	0.000	1	115.3004	1.331	49	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]S[5]H)(N[5]C[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(S[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]S[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(S[5]C[5])(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	115.1308	1.607	53	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]N[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]N[5])(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.5945	1.278	4	114.5945	1.633	4	114.5945	1.633	4	114.5945	1.633	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:1:	4:4:4:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OSi)(H){1|Br<1>,1|C<2>,2|C<3>}	C(C[5]C[5]2H)(CH3)2(OH)	113.2560	0.000	1	113.2560	0.000	1	113.2560	0.000	1	113.2560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:3:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:S[5]-2:C-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[6a]S[5]C)(C[5]C[5]N)(CCHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO)	C(C[5]C[5]2H)(CCHO)(OC)(H)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]N)(CCHO)(H){1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO){2|C<3>,2|H<1>,2|N<3>}	C(C[5]C[5]2H)(CCHO)(OC)(H)	116.1560	0.173	2	116.1560	0.030	2	116.1560	0.030	2	116.1560	0.030	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:2:3:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-2:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(CCCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5])(COO)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(CCCH)(H){1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5])(COO){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.3550	0.000	1	117.3550	0.000	1	117.3550	0.000	1	117.3550	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]CH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	116.2595	4.734	2	116.2595	22.412	2	116.2595	22.412	2	116.2595	22.412	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:Br-1:	C[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(Br)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]BrC)(C[6a]C[6a]2)(H)	C(C[5]C[5]2Br)(H)3	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(Br){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]BrC)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2Br)(H)3	116.2830	0.000	1	116.2830	0.000	1	116.2830	0.000	1	114.7452	4.838	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:B[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]B[5]H)(N[5]C[5,6a]S)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(B[5]O[5]2)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]B[5]H)(N[5]C[5,6a]S)(CH3)(H){2|C<3>,2|O<2>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(B[5]O[5]2)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	113.2800	0.000	1	113.2800	0.000	1	113.2800	0.000	1	114.7452	4.838	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CF3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(F)3	111.3170	0.000	1	111.3170	0.000	1	111.3170	0.000	1	114.7452	4.838	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]C)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]C)(CF3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(F)3	111.8480	0.000	1	111.8480	0.000	1	111.8480	0.000	1	114.7452	4.838	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CF3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CF3)(H){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H){2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(F)3	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	114.7452	4.838	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.3762	0.700	5	116.3762	0.490	5	116.3762	0.490	5	114.7452	4.838	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCC)(H)2	112.5480	0.000	1	112.5480	0.000	1	114.1783	6.809	3	113.3287	3.404	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	112.7990	0.000	1	112.7990	0.000	1	114.1783	6.809	3	113.3287	3.404	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]N)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H){1|N<3>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]N)(H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CCO)(H)2	117.1880	0.000	1	117.1880	0.000	1	114.1783	6.809	3	113.3287	3.404	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H){1|Br<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CCO)(H)2	112.6880	0.000	1	112.6880	0.000	1	112.6880	0.000	1	113.3287	3.404	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(H){5|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]N[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(CNO)(H)2	114.0060	0.000	1	114.0060	0.000	1	114.0060	0.000	1	113.3287	3.404	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]S[5]C)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]S[5]C)(CC[6a]HH)(H){1|H<1>,2|C<3>,2|O<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.0360	0.653	2	112.0360	0.427	2	112.0360	0.427	2	113.3287	3.404	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CC[6a]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CC[6a]2O)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	111.8430	0.000	1	111.8430	0.000	1	111.8430	0.000	1	111.8430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCCH)(CCO)(H)	116.4210	0.000	1	116.4210	0.000	1	116.4210	0.000	1	116.4210	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]S[5]H)(CCCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]N[5]H)(N[5]S[5]H)(CCCH)(H){1|H<1>,2|C<3>,2|O<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H){2|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	118.3690	0.000	1	118.3690	0.000	1	118.3690	0.000	1	118.3690	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCC)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	115.7250	0.000	1	115.7250	0.000	1	115.7250	0.000	1	114.9180	1.302	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)(OH){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	114.9180	1.302	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:3:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(OH){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H)	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>}	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>}	C(C[5]C[5]2H)(H)3	112.4140	0.743	4	112.4140	0.552	4	114.4475	10.516	6	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)(H){1|Ni<4>,1|C<3>}	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|Ni<4>,1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	118.5145	1.142	2	118.5145	1.304	2	114.4475	10.516	6	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]H)(CF3)(H)	C[5](C[6a]C[6a,6a]C[6a])(C[5,5]C[5,5]C[5]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]H)(CF3)(H){1|C<4>,5|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5,5]C[5,5]C[5]2)(C[5]N[5]CH)(H){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.5580	0.000	1	112.5580	0.000	1	112.5580	0.000	1	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CBrHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CBrHH)(H){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(Br)(H)2	117.8910	0.000	1	117.8910	0.000	1	117.8910	0.000	1	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CF3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CF3)(H){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(F)3	111.4990	0.000	1	111.4990	0.000	1	111.8450	0.239	2	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CF3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CF3)(H){1|H<1>,1|N<3>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){1|Br<1>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.1910	0.000	1	112.1910	0.000	1	111.8450	0.239	2	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]FS)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CH3)(H){1|F<1>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]FS)(C[5]N[5]CH)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.2530	0.000	1	116.2530	0.000	1	114.2810	7.778	2	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H){1|O<2>,1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.3090	0.000	1	112.3090	0.000	1	114.2810	7.778	2	114.1155	8.028	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(COO)(H)2	113.8875	0.152	2	113.8875	0.023	2	113.8875	0.023	2	113.8875	0.023	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	112.9190	0.116	2	112.9190	0.013	2	114.6061	7.362	9	114.6061	7.362	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	115.4596	3.371	5	115.4596	11.361	5	114.6061	7.362	9	114.6061	7.362	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	112.7990	0.000	1	112.7990	0.000	1	114.6061	7.362	9	114.6061	7.362	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CC[6a]HO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CC[6a]HO)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	115.5200	0.000	1	115.5200	0.000	1	114.6061	7.362	9	114.6061	7.362	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O[5]H)(C[5]C[5]CH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,4|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	114.0190	0.000	1	114.0190	0.000	1	114.0190	0.000	1	115.7295	5.852	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(CF3)(H)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CF3)(H)2	117.4400	0.000	1	117.4400	0.000	1	117.4400	0.000	1	115.7295	5.852	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]HH)(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	116.2030	0.000	1	116.2030	0.000	1	116.2030	0.000	1	116.2030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]N[5]CH)(N[5]C[5]C)(CC3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC3)(H)	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]CH)(N[5]C[5]C)(CC3)(H){1|Ru<5>,1|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC3)(H){1|Ru<5>,1|C<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	117.1815	0.692	2	117.1815	0.479	2	117.1815	0.479	2	117.1815	0.479	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(OH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(OH){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.3420	0.000	1	114.3420	0.000	1	114.3420	0.000	1	114.3420	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]N[5]O)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]N[5]O)(CCHH)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(OH){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:3:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CCHH)(H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|C<4>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(COO)(H)2	119.3140	0.000	1	119.3140	0.000	1	119.3140	0.000	1	119.3140	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:3:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	117.0620	0.000	1	117.0620	0.000	1	117.0620	0.000	1	117.0620	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	116.3214	2.241	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]Ir)(CH3)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]Ir)(CH3)(H){2|C<3>}	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CH3)2{1|Ir<6>,3|C<3>}	C(C[5]C[5]2H)(H)3	117.1270	0.000	1	117.1270	0.000	1	117.1270	0.000	1	116.3214	2.241	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:P-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]P)(C[5]C[5]H)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(PO3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]P)(C[5]C[5]H)(CH3)(H){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(PO3){3|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.7805	0.070	2	114.7805	0.005	2	114.7805	0.005	2	116.3214	2.241	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	116.3214	2.241	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	3:4:4:4:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CH)(CH3)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	117.9095	1.097	2	117.9095	1.203	2	117.9095	1.203	2	117.9095	1.203	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[5a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[5a]HH)(H){1|S<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|S<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	3:4:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[5a]HN)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[5a]HN)(H){2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	111.5190	0.000	1	111.5190	0.000	1	111.5190	0.000	1	111.5190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H){1|C<3>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{2|C<3>}	C(C[5]C[5]2H)(H)3	113.0650	0.000	1	112.0327	0.894	3	112.0327	0.894	3	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]O[5]HH)(C[5]C[5]C)(CH3)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.5165	0.436	2	112.0327	0.894	3	112.0327	0.894	3	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CF3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]O[5]HH)(N[5]C[5]S)(CF3)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(F)3	112.0830	0.000	1	112.0830	0.000	1	112.0830	0.000	1	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.4840	1.024	2	113.7151	0.881	8	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|N<2>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|N<2>}	C(C[5]C[5]N[5]H)(H)3	113.5730	0.000	1	113.7151	0.881	8	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(H)3	113.7300	1.344	3	113.7151	0.881	8	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|S<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|S<1>}	C(C[5]C[5]N[5]H)(H)3	113.2140	0.000	1	113.7151	0.881	8	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|S<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|S<1>}	C(C[5]C[5]N[5]H)(H)3	114.7760	0.000	1	113.7151	0.881	8	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<4>,1|C<3>}	C(C[5]C[5]N[5]H)(H)3	114.1165	1.368	4	114.3927	1.596	6	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<4>,1|C<4>}	C(C[5]C[5]N[5]H)(H)3	114.9450	1.206	2	114.3927	1.596	6	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cu<5>,1|C<3>}	C(C[5]C[5]N[5]H)(H)3	115.1170	0.119	2	115.1170	0.014	2	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<5>,1|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.8205	0.128	2	113.8205	0.016	2	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.1000	0.471	2	113.3325	0.398	4	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]N[5]H)(H)3	113.5650	0.870	2	113.3325	0.398	4	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(H)3	113.9440	0.000	1	113.9440	0.000	1	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<5>,1|C<3>}	C(C[5]C[5]N[5]H)(H)3	114.8012	0.510	8	114.8012	0.260	8	114.1818	0.907	31	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]S[5]HH)(N[5]C[5]C)(CH3)(H){1|O<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(H)3	113.4610	0.000	1	113.4610	0.000	1	113.5840	0.084	4	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]S[5]HH)(N[5]C[5]H)(CH3)(H){1|N<2>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,1|N<2>}	C(C[5]C[5]N[5]H)(H)3	113.9960	0.000	1	113.6250	0.115	3	113.5840	0.084	4	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]S[5]HH)(N[5]C[5]H)(CH3)(H){1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,1|S<1>}	C(C[5]C[5]N[5]H)(H)3	113.4395	0.155	2	113.6250	0.115	3	113.5840	0.084	4	113.9014	1.208	39	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]N[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(H)2	C(C[5]C[5]2H)(OC[6a])(H)2	C[5](C[5]O[5]HH)(C[5]N[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(H)2{1|C<4>}	C(C[5]C[5]2H)(OC[6a])(H)2	112.0945	0.788	2	112.0945	0.622	2	112.0945	0.622	2	112.3913	0.978	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHO)(H){1|N<2>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|N<2>}	C(C[5]C[5]N[5]H)(OH)(H)2	112.3800	0.000	1	112.3800	0.000	1	112.9635	0.681	2	112.3913	0.978	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHHO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.5470	0.000	1	113.5470	0.000	1	112.9635	0.681	2	112.3913	0.978	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHS)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(SS)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHS)(H){2|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(SS)(H)2	113.7630	0.000	1	113.7630	0.000	1	113.7630	0.000	1	112.3913	0.978	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]C)(CHHO)(H){1|N<2>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C(C[5]C[5]N[5]H)(OH)(H)2	111.4300	0.062	2	111.4300	0.004	2	111.4300	0.004	2	112.3913	0.978	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:2:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-2:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CC)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|S<4>,2|C<4>}	C(C[5]C[5]N[5]H)(CC)(OH)(H)	113.6745	0.118	2	113.6745	0.014	2	113.6745	0.014	2	113.6745	0.014	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.2040	0.000	1	112.2040	0.000	1	112.2040	0.000	1	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]2)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]2)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.7330	0.000	1	113.7330	0.000	1	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.7530	0.000	1	113.9402	0.920	66	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.4277	0.324	3	113.9402	0.920	66	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.5145	1.142	2	113.9402	0.920	66	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.0017	0.956	58	113.9402	0.920	66	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.3550	0.000	1	113.9402	0.920	66	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.5330	0.000	1	113.9402	0.920	66	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC[6a]HH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<5>,1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	116.3310	1.017	3	116.3310	1.034	3	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC[6a]HH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.0330	0.000	1	114.0330	0.000	1	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.6303	1.852	8	113.6303	3.428	8	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC[6a]HH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<8>,1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.5355	0.006	2	113.5355	0.000	2	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]N)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]N)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|N<2>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.6050	0.000	1	114.6050	0.000	1	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.9757	0.272	3	114.7128	0.306	5	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<5>,1|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.3185	0.746	2	114.7128	0.306	5	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]HH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<4>,1|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.1600	0.256	2	115.1600	0.066	2	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.0750	0.000	1	115.0750	0.000	1	114.0721	1.253	90	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CHHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(OMgC)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CHHO)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Mg<7>,1|C<3>}	C(C[5]C[5]N[5]H)(OMgC)(H)2	115.9338	1.201	4	115.9338	1.443	4	115.9338	1.443	4	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.9665	0.552	2	112.9665	0.305	2	112.9665	0.305	2	114.1068	1.415	97	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	113.9450	0.000	1	113.9450	0.000	1	112.8812	2.220	5	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	111.0350	0.000	1	111.0350	0.000	1	112.8812	2.220	5	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	111.6440	0.000	1	111.6440	0.000	1	112.8812	2.220	5	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	113.8910	0.878	2	113.8910	0.771	2	112.8812	2.220	5	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	112.5310	0.000	1	112.5310	0.000	1	112.5310	0.000	1	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	110.5660	0.000	1	110.5660	0.000	1	113.9410	4.696	6	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	114.3970	0.000	1	114.3970	0.000	1	113.9410	4.696	6	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	112.2480	0.000	1	112.2480	0.000	1	113.9410	4.696	6	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	115.4783	0.981	3	115.4783	0.962	3	113.9410	4.696	6	113.3819	3.292	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	113.3215	2.534	2	113.3215	6.419	2	113.3215	6.419	2	113.3215	6.419	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	112.5310	0.000	1	112.5310	0.000	1	112.5310	0.000	1	112.5310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:3:3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:C[6a]-3:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC[6a]3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC[6a]3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	112.9535	2.125	2	112.9535	4.515	2	112.9535	4.515	2	112.9535	4.515	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:3:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:C-4:F-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]CF)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]CF)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	114.7720	0.000	1	114.7720	0.000	1	114.7720	0.000	1	114.7720	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CHHO)(H)2	115.2193	0.746	4	115.2193	0.557	4	114.4988	3.013	5	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CHHP)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CHHP)(H)2	111.6170	0.000	1	111.6170	0.000	1	114.4988	3.013	5	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:Si-4:H-1:H-1:	C[5](C[5]S[5]HH)(C[5]C[5]C)(CSiHH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]2H)(SiC3)(H)2	C[5](C[5]S[5]HH)(C[5]C[5]C)(CSiHH)(H){1|C<3>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{2|C<3>}	C(C[5]C[5]2H)(SiC3)(H)2	114.6630	0.000	1	114.6630	0.000	1	114.6630	0.000	1	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	115.3710	0.121	3	115.3710	0.015	3	115.3710	0.015	3	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.5055	0.537	2	113.5055	0.288	2	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CH3)(H)2	113.8705	0.371	2	113.8705	0.138	2	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)(H)2	113.7940	0.000	1	113.7940	0.000	1	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Mn<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)(H)2	114.3865	1.657	4	114.3865	2.746	4	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	114.2350	0.000	1	114.2350	0.000	1	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)(H)2	113.9900	0.000	1	113.9900	0.000	1	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	113.9273	0.803	4	113.9273	0.645	4	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Te)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Te)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Te<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)(H)2	113.7830	0.000	1	113.7830	0.000	1	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<3>,1|C<3>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	114.3200	0.000	1	114.3200	0.000	1	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]P[5]H)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]P[5])(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]P[5]H)(CCHH)(H){1|N<3>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5])(H)2{1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	113.0140	0.000	1	113.0140	0.000	1	113.9524	0.760	18	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6]C[6]N[6]H)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HH)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6]C[6]N[6]H)(H)2	113.9860	0.000	1	113.9860	0.000	1	113.9860	0.000	1	114.2285	1.144	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(NN)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CCHH)(NN)(H)	114.0002	1.496	4	114.0002	2.239	4	114.0002	2.239	4	113.4262	2.804	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	115.4540	0.000	1	115.4540	0.000	1	114.6617	0.472	3	113.4262	2.804	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	114.2655	0.043	2	114.2655	0.002	2	114.6617	0.472	3	113.4262	2.804	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	116.8960	0.000	1	112.7226	3.511	7	112.6759	3.027	8	113.4262	2.804	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	112.0270	0.386	6	112.7226	3.511	7	112.6759	3.027	8	113.4262	2.804	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	112.3490	0.000	1	112.3490	0.000	1	112.6759	3.027	8	113.4262	2.804	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:P-4:N-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHNP)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHNP)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:3:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-3:C-2:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)(CNO)(CC)	116.3380	0.000	1	116.3380	0.000	1	116.3380	0.000	1	116.3380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]2)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]2)(CCCH)(H){1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.4630	0.000	1	115.4630	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ag)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ag)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ag<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.4952	0.755	4	115.4952	0.570	4	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Al)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Al)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Al<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.7543	0.517	6	114.7543	0.267	6	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9865	0.771	19	114.9865	0.594	19	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.6445	1.096	20	114.7914	1.313	22	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.2600	0.033	2	114.7914	1.313	22	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cr<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.6347	0.856	4	114.7556	1.068	8	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cr<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.8765	1.312	4	114.7556	1.068	8	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.1352	1.061	17	115.1110	1.266	23	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cu<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.4303	0.674	4	115.1110	1.266	23	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H){1|N<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cu<4>,1|N<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.2665	2.577	2	115.1110	1.266	23	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Dy)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Dy)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Dy<11>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.7940	0.000	1	114.7940	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Fe<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.8041	1.147	8	115.0131	1.740	19	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.8541	0.982	7	115.0131	1.740	19	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Fe<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.7092	1.204	4	115.0131	1.740	19	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	117.2600	0.000	1	117.2600	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9500	0.000	1	115.1471	1.862	11	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9018	1.096	6	115.1471	1.862	11	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<7>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	118.0770	0.000	1	115.1471	1.862	11	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<9>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.0525	0.610	2	115.1471	1.862	11	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<6>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.0750	0.000	1	115.1471	1.862	11	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCCH)(H){1|B<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Mn<6>,1|B<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.5713	0.422	3	114.5713	0.178	3	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mo)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Mo)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Mo<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.3480	0.000	1	114.3480	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]N)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]N)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|N<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	112.8840	0.000	1	112.8840	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	114.8340	0.000	1	114.8340	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<3>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.1995	0.842	2	114.9093	0.790	51	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.7591	0.797	26	114.9093	0.790	51	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9190	0.000	1	114.9093	0.790	51	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.1509	0.977	22	114.9093	0.790	51	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9535	2.012	11	115.4098	2.316	33	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.6485	1.169	2	115.4098	2.316	33	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.4702	1.027	16	115.4098	2.316	33	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<5>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.9955	0.767	2	115.4098	2.316	33	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|N<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|N<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.6110	1.233	2	115.4098	2.316	33	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pt)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pt)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pt<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.6620	0.000	1	115.6620	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Re)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Re)(CCCH)(H){1|B<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Re<6>,1|B<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.9643	0.546	3	114.9643	0.298	3	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.0005	0.961	2	115.1330	0.860	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.3175	0.375	2	115.1330	0.860	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<7>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.0330	0.195	2	115.1330	0.860	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.0345	1.640	2	115.1330	0.860	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<6>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.4260	0.000	1	115.1330	0.860	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ru<9>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.4832	0.594	5	114.6999	0.307	8	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ru<5>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.1300	0.000	1	114.6999	0.307	8	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ru<6>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.0265	0.319	2	114.6999	0.307	8	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCCH)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.5100	0.853	2	114.5100	0.727	2	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Sn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Sn)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Sn<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.0840	0.000	1	114.0840	0.000	1	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<3>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.4430	0.000	1	115.3882	1.087	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.9693	0.240	4	115.3882	1.087	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.4765	0.370	2	115.3882	1.087	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H){1|N<2>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<6>,1|N<2>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.1105	0.739	2	115.3882	1.087	9	115.0263	1.196	238	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.5190	0.000	1	114.2841	2.774	7	113.9930	2.143	10	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.0783	1.724	6	114.2841	2.774	7	113.9930	2.143	10	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]Co)(CCCH)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]Co)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|Co<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.3137	0.577	3	113.3137	0.333	3	113.9930	2.143	10	114.9847	1.267	248	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	113.7900	0.000	1	113.7900	0.000	1	117.0348	27.262	4	117.0348	27.262	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(ONi)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(ONi)	124.2980	0.000	1	124.2980	0.000	1	117.0348	27.262	4	117.0348	27.262	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(OO)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(OO)	117.3090	0.000	1	117.3090	0.000	1	117.0348	27.262	4	117.0348	27.262	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CCHH)2(OC)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCO)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CCHH)2(OC)	112.7420	0.000	1	112.7420	0.000	1	117.0348	27.262	4	117.0348	27.262	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:N-3:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCN)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(NCC)	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)3	114.9520	0.619	2	114.7493	0.315	3	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H){1|S<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,1|S<1>}	C(C[5]C[5]N[5]H)(CH3)3	114.3440	0.000	1	114.7493	0.315	3	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	116.4090	0.214	2	116.2170	0.133	3	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Co<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	115.8330	0.000	1	116.2170	0.133	3	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Cu<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	115.3597	1.070	4	115.3597	1.144	4	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	113.9010	1.133	3	114.2957	1.479	4	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Fe<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	115.4800	0.000	1	114.2957	1.479	4	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	112.8655	0.730	2	113.5023	1.483	3	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ir<6>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	114.7760	0.000	1	113.5023	1.483	3	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	114.5697	1.267	3	114.5258	0.911	11	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<6>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	115.3480	0.000	1	114.5258	0.911	11	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	113.8825	0.913	4	114.5258	0.911	11	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ni<5>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	115.0657	0.306	3	114.5258	0.911	11	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	115.3790	0.076	2	115.0283	0.799	10	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	114.0290	0.000	1	115.0283	0.799	10	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<5>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	115.0709	0.994	7	115.0283	0.799	10	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Rh<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	114.1027	0.422	10	114.1027	0.178	10	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ru<9>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	113.4570	0.000	1	113.9665	0.519	2	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H){1|N<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Ru<10>,1|N<3>}	C(C[5]C[5]N[5]H)(CH3)3	114.4760	0.000	1	113.9665	0.519	2	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<3>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	115.0570	0.308	2	114.8187	0.127	4	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CC3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CC3)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Zn<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)3	114.5805	0.245	2	114.8187	0.127	4	114.6357	0.944	54	114.6357	0.944	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:2:1:	4:4:4:4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:S-4:S-4:	C[5](C[5]O[5]HO)(C[5]C[5]C)(CCSS)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OC[6])(H)	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(CCSS)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OC[6])(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	119.4185	1.102	2	119.4185	1.215	2	119.4185	1.215	2	119.4185	1.215	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]N[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(CC[6a]C)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]O[5]CH)(C[5]N[5]C)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]N[5])(CC[6a]C)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	113.5780	0.000	1	113.5780	0.000	1	113.5780	0.000	1	113.6810	0.021	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]CH)(N[5]C[5]H)(CH3)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(H)3	113.7840	0.000	1	113.7840	0.000	1	113.7840	0.000	1	113.6810	0.021	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.7330	0.000	1	115.7330	0.000	1	115.3680	0.266	2	115.3680	0.266	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.0030	0.000	1	115.0030	0.000	1	115.3680	0.266	2	115.3680	0.266	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[3]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[3]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[3]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H){1|C<3>,1|O<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	115.0025	0.373	2	115.0025	0.139	2	115.0025	0.139	2	113.7454	5.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	112.6360	3.770	2	112.6360	14.215	2	112.9073	7.328	3	113.7454	5.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	113.4500	0.000	1	113.4500	0.000	1	112.9073	7.328	3	113.7454	5.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:3:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCH)(H){1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.8005	2.348	2	115.8005	5.515	2	115.8005	5.515	2	115.8005	5.515	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H)2	115.7210	0.000	1	115.7210	0.000	1	115.7210	0.000	1	115.7210	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	113.7595	2.037	2	113.7595	4.150	2	113.7595	4.150	2	114.5776	1.661	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]CH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]S[5]CH)(N[5]C[5]C)(CH3)(H){1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|C<4>,1|S<1>}	C(C[5]C[5]N[5]H)(H)3	114.9760	0.000	1	114.9760	0.000	1	115.2565	0.157	2	114.5776	1.661	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]CH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]S[5]CH)(N[5]C[5]H)(CH3)(H){1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|H<1>,1|S<1>}	C(C[5]C[5]N[5]H)(H)3	115.5370	0.000	1	115.5370	0.000	1	115.2565	0.157	2	114.5776	1.661	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CH)(O[5]C[5]Re)(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]O[5]CH)(O[5]C[5]Re)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)(H){1|Re<6>,1|C<3>,1|H<1>}	C(C[5]C[5]O[5]H)(H)3	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	114.5776	1.661	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CHHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CHHS)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CHHO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CHHS)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.5010	0.000	1	114.5010	0.000	1	114.5010	0.000	1	114.5010	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCO)(H)2	114.4320	0.000	1	114.4320	0.000	1	114.6160	0.068	2	114.0722	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[3]HH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CC[3]HH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCH)(H)2	114.8000	0.000	1	114.8000	0.000	1	114.6160	0.068	2	114.0722	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	113.6280	0.000	1	113.6280	0.000	1	113.9900	0.262	2	114.0722	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	114.3520	0.000	1	114.3520	0.000	1	113.9900	0.262	2	114.0722	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	114.0722	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CCO)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCO)(OC)(H)	114.9310	0.246	2	114.9310	0.061	2	114.9310	0.061	2	114.9310	0.061	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCHO)(H)2	115.3970	0.734	2	115.3970	0.539	2	115.0353	0.662	3	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCHO)(H)2	114.3120	0.000	1	114.3120	0.000	1	115.0353	0.662	3	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	115.0173	0.854	3	115.0173	0.729	3	115.1121	2.846	7	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)2(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)2(H)2	118.5360	0.000	1	118.5360	0.000	1	115.1121	2.846	7	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	114.0657	0.539	3	114.0657	0.291	3	115.1121	2.846	7	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCFH)(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCFH)(H){1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	111.6970	0.000	1	111.6970	0.000	1	115.1347	2.626	11	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	114.4240	0.000	1	114.4240	0.000	1	115.1347	2.626	11	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	117.5550	0.000	1	117.5550	0.000	1	115.1347	2.626	11	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]N[5]H)(CHHO)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CHHO)(H)2	115.3508	1.049	8	115.3508	1.101	8	115.1347	2.626	11	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:P-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HP)(N[5]S[5]H)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]S[5])(PO3)(H)	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]O[5]HP)(N[5]S[5]H)(CCHH)(H){2|O<1>}	C[5](C[5]N[5]CH)(O[5]S[5])(PO3)(H){1|H<1>,2|O<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	115.9535	0.120	2	115.9535	0.014	2	115.9535	0.014	2	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]S[5]CH)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]S[5]CH)(N[5]C[5]H)(CCHH)(H){1|S<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H){1|H<1>,1|S<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	115.2348	2.056	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCHO)(OH)(H)	110.2395	0.633	2	110.2395	0.401	2	110.2395	0.401	2	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	115.8590	0.000	1	115.8590	0.000	1	112.3107	3.438	6	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<1>,1|O<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	111.6080	0.000	1	111.3110	0.134	4	112.3107	3.438	6	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	111.2120	0.376	3	111.3110	0.134	4	112.3107	3.438	6	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	112.7610	0.000	1	112.7610	0.000	1	112.3107	3.438	6	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	118.1440	0.000	1	118.1440	0.000	1	116.8833	1.207	3	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]N[5]H)(CCHH)(OSi)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CCHH)(OSi)(H)	116.3760	0.000	1	116.3760	0.000	1	116.8833	1.207	3	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)(H){1|S<4>,2|C<4>}	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	116.1300	0.000	1	116.1300	0.000	1	116.8833	1.207	3	113.1812	8.298	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:2:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CO)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(O[5]O[5])(CH3)(OO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CO)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(O[5]O[5])(CH3)(OO){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	118.6355	0.025	2	118.6355	0.001	2	118.6355	0.001	2	118.6355	0.001	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CO)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]O[5]CO)(C[5]C[5]O)(CCHH)(H){2|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CH3)(H)2	118.4780	0.000	1	118.4780	0.000	1	118.4780	0.000	1	118.4780	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]S)(CH3)(H)	C[5](C[5]N[5]CH)(N[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]S)(CH3)(H){1|N<3>}	C[5](C[5]N[5]CH)(N[5]C[5])(CH3)2{1|N<3>,1|S<4>}	C(C[5]C[5]N[5]H)(H)3	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Os)(CHHS)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(SC)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]Os)(CHHS)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Os<6>,1|C<3>}	C(C[5]C[5]N[5]H)(SC)(H)2	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	117.9043	0.356	3	116.6302	3.107	5	116.6302	3.107	5	116.6302	3.107	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.7190	0.000	2	116.6302	3.107	5	116.6302	3.107	5	116.6302	3.107	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCHH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCHH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	114.7050	0.000	1	114.7050	0.000	1	114.7050	0.000	1	114.7050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	114.5160	0.000	1	114.5160	0.000	1	114.5160	0.000	1	114.5160	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.0880	0.403	10	117.0880	0.163	10	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Fe)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.5080	0.000	1	116.5080	0.000	1	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Li)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Li)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Li<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.4260	0.731	2	117.4260	0.535	2	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Mn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Mn)(CCCH)(H){1|B<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Mn<6>,1|B<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	121.2530	1.304	3	121.2530	1.702	3	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]P)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]P)(CCCH)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|O<1>,1|P<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	119.4355	3.630	2	119.4355	13.174	2	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	118.4235	0.472	2	117.6330	1.986	3	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H){1|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.0520	0.000	1	117.6330	1.986	3	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Re)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Re)(CCCH)(H){1|B<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Re<6>,1|B<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	121.0570	2.798	3	121.0570	7.827	3	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H){1|B<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Zn<4>,1|B<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.8900	0.360	6	117.9051	0.110	7	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(CH3)2{1|Zn<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.9960	0.000	1	117.9051	0.110	7	118.2670	3.741	31	118.2670	3.741	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-1:C-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]C)(C)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H){1|C<2>}	C[5](C[5]C[5]CH)(C[5]O[5]C)(C)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	120.0460	0.000	1	120.0460	0.000	1	120.0460	0.000	1	114.1958	16.451	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5a]HH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5a]HH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	110.9040	0.000	1	110.9040	0.000	1	110.9040	0.000	1	114.1958	16.451	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.2030	0.000	1	112.2030	0.000	1	112.2030	0.000	1	114.1958	16.451	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	113.6300	0.000	1	113.6300	0.000	1	113.6300	0.000	1	114.1958	16.451	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HO)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:3:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C-3:C-2:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CC)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	114.9030	0.000	1	114.9030	0.000	1	114.9030	0.000	1	115.1515	0.124	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	3:4:3:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C-3:N-2:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CN)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CN)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	115.4000	0.000	1	115.4000	0.000	1	115.4000	0.000	1	115.1515	0.124	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	109.9400	0.000	1	109.9400	0.000	1	111.2527	8.938	3	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(H){1|C<3>,1|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	114.6740	0.000	1	114.6740	0.000	1	111.2527	8.938	3	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)(H){1|Ni<4>,1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2{1|Ni<4>,1|N<2>}	C(C[5]C[5]2H)(H)3	109.1440	0.000	1	109.1440	0.000	1	111.2527	8.938	3	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	110.8430	0.000	1	111.2487	0.461	10	111.2487	0.461	10	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]2H)(H)3	110.7307	0.040	3	111.2487	0.461	10	111.2487	0.461	10	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.5753	0.712	6	111.2487	0.461	10	111.2487	0.461	10	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(H)	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(F)3	113.0367	0.510	3	113.0367	0.260	3	113.0367	0.260	3	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(H)3	114.4255	0.402	2	114.4255	0.162	2	114.4255	0.162	2	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CHHI)(H)	C[5](C[5]N[5]CH)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]H)(H)2(I)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CHHI)(H){1|C<4>}	C[5](C[5]N[5]CH)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(H)2(I)	115.7320	0.000	1	115.7320	0.000	1	115.7320	0.000	1	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]N[5]HH)(N[5]C[5]C)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	110.9580	0.000	1	110.9580	0.000	1	112.4200	4.275	2	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]N[5]HH)(N[5]C[5]H)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.8820	0.000	1	113.8820	0.000	1	112.4200	4.275	2	112.1323	3.160	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHO)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHO)(H){1|H<1>,1|N<2>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2{1|H<1>,1|N<2>}	C(C[5]C[5]N[5]H)(OC)(H)2	114.3740	0.000	1	114.3740	0.000	1	113.1205	3.143	2	113.1205	3.143	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CHHO)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(OC)(H)2	111.8670	0.000	1	111.8670	0.000	1	113.1205	3.143	2	113.1205	3.143	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCO)(H)2	116.9690	0.000	1	116.9690	0.000	1	116.9690	0.000	1	114.2859	3.666	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	111.3990	0.000	1	111.3990	0.000	1	111.3990	0.000	1	114.2859	3.666	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]H)(CC[6a]HH)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.8715	1.167	2	115.8715	1.363	2	115.8715	1.363	2	114.2859	3.666	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CHHN)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]N[5]H)(NCH)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]C)(CHHN)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(NCH)(H)2	113.5440	0.715	4	113.5440	0.512	4	113.5440	0.512	4	114.2859	3.666	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	113.9340	0.000	1	113.9340	0.000	1	113.9340	0.000	1	113.9340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHN)(H)	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHN)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	112.5570	0.086	2	112.5570	0.007	2	112.5570	0.007	2	112.5570	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6]CH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(C[6]C[6]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6]CH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(C[6]C[6]2)(CH3)(H)	117.0005	0.629	2	117.0005	0.395	2	117.0005	0.395	2	116.9892	0.730	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,1|O<2>}	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2{1|O<1>,1|O<2>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	116.9780	1.339	2	116.9780	1.794	2	116.9780	1.794	2	116.9892	0.730	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:3:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H)	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H){1|O<1>,1|O<2>}	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2{1|O<1>,1|O<2>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	112.8880	0.000	1	112.8880	0.000	1	112.8880	0.000	1	112.8880	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]2)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]2)(CCHH)(H){1|S<4>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.4010	0.000	1	112.4010	0.000	1	114.0476	1.189	5	114.3582	1.530	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CC[6a]CC)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CC[6a]CC)(H)2	114.0000	0.000	1	114.0000	0.000	1	114.0476	1.189	5	114.3582	1.530	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[6a]HH)(H)2	114.1900	0.130	2	114.1900	0.017	2	114.0476	1.189	5	114.3582	1.530	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CHHO)(H)2	115.4570	0.000	1	115.4570	0.000	1	114.0476	1.189	5	114.3582	1.530	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)2{1|C<4>,1|S<4>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	115.9110	0.000	1	115.9110	0.000	1	115.9110	0.000	1	114.3582	1.530	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCCH)(COO)(H)	120.8060	0.000	1	120.8060	0.000	1	120.8060	0.000	1	117.3655	23.674	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|N<3>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2{1|C<3>,1|N<3>}	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	113.9250	0.000	1	113.9250	0.000	1	113.9250	0.000	1	117.3655	23.674	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:3:3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-3:N-3:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCN)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCN)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	119.5960	0.000	1	119.5960	0.000	1	119.5960	0.000	1	119.5960	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	113.5470	0.000	1	113.6002	1.639	4	113.6002	1.639	4	114.0432	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	112.7265	0.381	2	113.6002	1.639	4	113.6002	1.639	4	114.0432	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	115.4010	0.000	1	113.6002	1.639	4	113.6002	1.639	4	114.0432	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.6760	0.000	1	114.6760	0.000	1	114.9290	0.128	2	114.0432	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<3>,1|C<4>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.1820	0.000	1	115.1820	0.000	1	114.9290	0.128	2	114.0432	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	112.6090	0.000	1	112.6090	0.000	1	112.6090	0.000	1	113.2180	0.742	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:N-2:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CH3)2(NN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(NN)	113.8270	0.000	1	113.8270	0.000	1	113.8270	0.000	1	113.2180	0.742	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(CH3)2(CHO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CH3)2(CHO)	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H)	C[5](C[5]N[5]CH)(C[5]C[5]I)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H){2|I<1>}	C[5](C[5]N[5]CH)(C[5]C[5]I)(H)2{1|I<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CH3)3	115.2350	0.000	1	115.2350	0.000	1	114.7770	0.420	2	114.7770	0.420	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC3)(H)	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC3)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]N[5]H)(CH3)3	114.3190	0.000	1	114.3190	0.000	1	114.7770	0.420	2	114.7770	0.420	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]N)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)(H){1|H<1>,1|N<3>}	C[5](C[5]C[5]CH)(C[5]C[5]N)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	116.1640	0.000	1	116.1640	0.000	1	116.1640	0.000	1	115.1600	2.016	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]S)(CH3)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HO)(N[5]C[5]S)(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	114.1560	0.000	1	114.1560	0.000	1	114.1560	0.000	1	115.1600	2.016	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H){1|O<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6]O)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	118.1903	1.341	3	118.1903	1.799	3	118.1903	1.799	3	118.1903	1.799	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.4030	0.000	1	116.4030	0.000	1	115.2935	2.462	2	115.2935	2.462	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]C[5]H)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5]CH)(C[5]C[5]H)(CH3)(H){1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H){2|H<1>}	C(C[5]C[5]2H)(H)3	114.1840	0.000	1	114.1840	0.000	1	115.2935	2.462	2	115.2935	2.462	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CN[5]O)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CN[5]O)(H){2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.4420	0.000	1	113.4420	0.000	1	113.4420	0.000	1	112.4926	0.896	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	112.9490	0.116	2	112.9490	0.013	2	112.9490	0.013	2	112.4926	0.896	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	112.4926	0.896	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H)	C(C[5]C[5]N[5]H)(CC[5]HH)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CC[5]HH)(H)2	111.7514	0.425	5	111.7514	0.180	5	111.8813	0.246	6	112.4926	0.896	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCHH)(H)	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCH)(H)	C(C[5]C[5]N[5]H)(CSiHH)(H)2	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCHH)(H){1|C<4>,2|O<1>}	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCH)(H){1|C<4>,2|O<1>}	C(C[5]C[5]N[5]H)(CSiHH)(H)2	112.5310	0.000	1	112.5310	0.000	1	111.8813	0.246	6	112.4926	0.896	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]C)(CCH)(H)	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H){1|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]C)(CCH)(H){1|O<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	113.5950	0.000	1	113.5950	0.000	1	113.5950	0.000	1	113.0160	0.670	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHO)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	112.4370	0.000	1	112.4370	0.000	1	112.4370	0.000	1	113.0160	0.670	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCH)(OC)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)(H){2|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCH)(OC){1|O<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	117.7510	0.000	1	117.7510	0.000	1	117.7510	0.000	1	117.7510	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:3:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCO)(OH)	C(C[5]C[5]2H)(CCCO)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CCCO)(H)2	116.0310	0.000	1	116.0310	0.000	1	116.0310	0.000	1	116.0310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	114.1400	5.275	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(N[5]N[5]H)(CF3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]N[5]H)(CF3)(H){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.5160	0.000	1	112.5160	0.000	1	112.5160	0.000	1	114.1400	5.275	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	114.5050	0.000	1	114.5050	0.000	1	114.5050	0.000	1	114.5050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	B[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]B[5]H)(C[5]C[3]C[5])(CH3)(H)	C[5](B[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]B[5]H)(C[5]C[3]C[5])(CH3)(H){1|C<2>,1|H<1>,2|C<4>,4|C<3>}	C[5](B[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,2|F<1>,5|C<3>}	C(C[5]C[5]2H)(H)3	112.7550	0.000	1	112.7550	0.000	1	112.7550	0.000	1	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5]O)(CF3)(H)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5]O)(CF3)(H){1|C<4>,4|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]2H)(F)3	114.3680	0.000	1	114.3680	0.000	1	114.3680	0.000	1	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(H){1|Br<1>,1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|Br<1>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	116.4760	0.000	1	116.4760	0.000	1	116.4760	0.000	1	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)(H){2|C<4>}	C(C[5]C[5]2H)(H)3	115.2195	1.710	2	115.2195	2.926	2	114.0187	2.999	4	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C(C[5]C[5]2H)(H)3	112.8180	0.552	2	112.8180	0.304	2	114.0187	2.999	4	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(H){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5]2H)(H)3	116.2593	0.579	3	115.8724	0.526	5	115.6180	0.491	9	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(H){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	115.2920	0.559	2	115.8724	0.526	5	115.6180	0.491	9	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CH3)(H){4|C<3>}	C[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	C(C[5]C[5]2H)(H)3	115.3000	0.604	4	115.3000	0.365	4	115.6180	0.491	9	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]H)(CF3)(H)	C[5](C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]H)(CF3)(H){1|C<4>,5|C<3>}	C[5](C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(F)3	112.2760	0.000	1	112.2760	0.000	1	113.2183	0.694	3	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(H)	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(H){1|S<2>,5|C<3>}	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(F)3	113.6895	0.238	2	113.6895	0.057	2	113.2183	0.694	3	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(N[5]N[5]H)(CF3)(H)	C[5](C[5]N[5]CH)(C[5]N[5]O)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5]CH)(N[5]N[5]H)(CF3)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(F)3	112.9970	0.000	1	112.9970	0.000	1	112.9970	0.000	1	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.9540	0.134	2	112.9540	0.018	2	112.9540	0.018	2	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CF3)(H)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CF3)(H){1|H<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]N[5]CH)(H){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.3910	0.000	1	112.3910	0.000	1	112.3910	0.000	1	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]Si[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(N[5]Si[5]C)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]N[5]CH)(N[5]Si[5]C)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]N[5]CH)(N[5]Si[5]C)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]N[5]H)(H)3	110.2610	0.055	2	110.2610	0.003	2	110.2610	0.003	2	114.0684	3.382	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[3,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[3,5]C[6a]H)(N[5]C[5]C)(CHHO)(H)	C[5](C[3,5]C[3]C[5]N[3])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[3,5]C[6a]H)(N[5]C[5]C)(CHHO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3]C[5]N[3])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|S<4>,2|C<3>,6|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	113.5873	1.165	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHO)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	114.8130	0.000	1	114.8130	0.000	1	114.8130	0.000	1	113.5873	1.165	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CHHO)(H){1|H<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]N[5]CH)(H){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.1700	0.000	1	113.1700	0.000	1	113.1700	0.000	1	113.5873	1.165	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H){1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5,6]O)(H)2	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	113.9280	5.158	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(NCS)(H)2	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(NCS)(H)2	116.8300	0.000	1	116.8300	0.000	1	116.3385	0.483	2	113.9280	5.158	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(NCS)(H)2	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(NCS)(H)2	115.8470	0.000	1	115.8470	0.000	1	116.3385	0.483	2	113.9280	5.158	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H){1|H<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(C[5]N[5]CH)(H){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	113.9280	5.158	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCCH)(H)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(COO)(H)2	112.6270	0.000	1	112.6270	0.000	1	112.6270	0.000	1	113.9280	5.158	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HO)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CH3)(H)2	116.9460	0.000	1	116.9460	0.000	1	112.9610	11.937	3	112.5260	6.852	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	110.8060	0.000	1	110.8060	0.000	1	112.9610	11.937	3	112.5260	6.852	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>}	C(C[5]C[5]2H)(CH3)(H)2	111.1310	0.000	1	111.1310	0.000	1	112.9610	11.937	3	112.5260	6.852	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	112.5260	6.852	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(CCHH)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(CHHN)(H)2	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(CHHN)(H)2	112.9020	0.000	1	112.9020	0.000	1	112.9020	0.000	1	112.5260	6.852	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H){1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	116.7110	0.000	1	116.7110	0.000	1	116.7110	0.000	1	115.1282	6.928	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	113.0355	1.657	2	113.0355	2.745	2	113.0355	2.745	2	115.1282	6.928	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCCH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCHH)(H)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	117.7310	0.000	1	117.7310	0.000	1	117.7310	0.000	1	115.1282	6.928	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]H)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]H)(CHHN)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(NCH)(H)2	115.0910	0.000	1	115.0910	0.000	1	115.0910	0.000	1	115.1195	0.002	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]H)(CN[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]H)(CN[5]HH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	115.1480	0.000	1	115.1480	0.000	1	115.1480	0.000	1	115.1195	0.002	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(OH)	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CCHH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(OH){1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(CHHO)(H)2	118.7170	0.000	1	118.7170	0.000	1	118.7170	0.000	1	118.7170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(COO)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(COO){1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	115.3380	0.000	1	115.3380	0.000	1	115.3380	0.000	1	116.2280	1.584	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	C(C[5]C[5]2H)(H)3	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	117.1180	0.000	1	117.1180	0.000	1	117.1180	0.000	1	116.2280	1.584	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|O<2>}	C(C[5]C[5]2H)(CCH)(H)2	115.1410	0.000	1	115.1410	0.000	1	115.1410	0.000	1	115.1410	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:3:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-3:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){1|H<1>}	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	117.4530	0.000	1	117.4530	0.000	1	117.4530	0.000	1	117.4530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	119.4020	0.000	1	119.4020	0.000	1	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	119.5690	0.000	1	119.5690	0.000	1	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.7090	0.000	1	117.7090	0.000	1	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	114.1860	0.000	1	114.4790	1.671	6	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	114.5376	1.436	5	114.4790	1.671	6	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|Co<5>,1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	115.7750	0.000	1	115.8860	4.804	7	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|Co<6>,1|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	115.9045	2.400	6	115.8860	4.804	7	115.9223	5.219	16	115.9223	5.219	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){2|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	117.1150	0.000	1	117.1150	0.000	1	116.4846	0.127	5	116.4846	0.127	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	116.3270	0.061	4	116.3270	0.004	4	116.4846	0.127	5	116.4846	0.127	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.7880	0.000	1	115.7880	0.000	1	115.8690	0.013	2	116.7650	2.415	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.9500	0.000	1	115.9500	0.000	1	115.8690	0.013	2	116.7650	2.415	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	N[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CN[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(N[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CN[6a]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|O<1>}	C(N[6a]C[6a]2)(C[5]C[5]2H)(H)2	118.5570	0.000	1	118.5570	0.000	1	118.5570	0.000	1	116.7650	2.415	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HO)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	111.3245	0.032	2	111.3245	0.001	2	114.8545	7.509	6	114.9204	6.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	116.4915	0.241	2	116.4915	0.058	2	114.8545	7.509	6	114.9204	6.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	116.8860	0.000	1	116.8860	0.000	1	114.8545	7.509	6	114.9204	6.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	116.6090	0.000	1	116.6090	0.000	1	114.8545	7.509	6	114.9204	6.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(OH)(H)	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	114.9204	6.288	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HN)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HN)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	116.6960	0.000	1	116.6960	0.000	1	116.6960	0.000	1	114.0827	6.144	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HN)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HN)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	113.7870	0.000	1	113.7870	0.000	1	112.7760	2.044	2	114.0827	6.144	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HN)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	111.7650	0.000	1	111.7650	0.000	1	112.7760	2.044	2	114.0827	6.144	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:3:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	116.8885	1.817	2	116.8885	3.300	2	115.9765	4.392	4	115.9765	4.392	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|O<1>,1|S<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	115.0645	2.559	2	115.0645	6.549	2	115.9765	4.392	4	115.9765	4.392	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CO)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	114.1460	0.748	2	114.1460	0.560	2	114.1460	0.560	2	114.1460	0.560	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	116.2987	1.075	4	116.1332	1.003	5	116.3967	2.010	11	116.3967	2.010	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	115.4710	0.000	1	116.1332	1.003	5	116.3967	2.010	11	116.3967	2.010	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	116.4580	2.242	4	116.6163	3.091	6	116.3967	2.010	11	116.3967	2.010	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	3:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	116.9330	0.260	2	116.6163	3.091	6	116.3967	2.010	11	116.3967	2.010	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:Cl-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(Cl)	C[5](C[5]C[5]ClC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2Cl)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(Cl){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]ClC)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2Cl)(H)3	116.8920	0.000	1	116.8920	0.000	1	116.8920	0.000	1	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5,6]HH)(C[5]C[3,5]O)(CH3)(H)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3,5,6]HH)(C[5]C[3,5]O)(CH3)(H){1|H<1>,2|C<4>}	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(C[5]C[5]CH)(H)2{1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.4030	0.000	1	114.4030	0.000	1	114.4030	0.000	1	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CH3)(H)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CH)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.7023	1.289	4	114.7023	1.662	4	114.4340	1.606	5	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5,5]C[5,5]O[5]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|O<2>}	C[5](C[5,5]C[5,5]O[5]2)(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	113.3610	0.000	1	113.3610	0.000	1	114.4340	1.606	5	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)(H)	C[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]CH)(H)2{1|O<1>,2|O<2>,3|C<4>}	C(C[5]C[5]2H)(H)3	115.6070	0.000	1	115.6070	0.000	1	115.9097	1.308	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	115.6593	1.193	3	115.6593	1.423	3	115.9097	1.308	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(CH3)(H)	C[5](C[5,6]N[5,6]C[6a]O[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(CH3)(H){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,6]N[5,6]C[6a]O[6])(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(H)3	116.0610	1.679	4	116.0610	2.819	4	115.9097	1.308	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|O<2>}	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.1340	0.000	2	116.1340	0.000	2	115.9097	1.308	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CF3)(H){3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2H)(F)3	111.9500	0.000	1	111.9500	0.000	1	111.9500	0.000	1	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(H){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	116.4630	0.000	1	116.4630	0.000	1	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]C)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]C)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>}	C(C[5]C[5]2H)(H)3	114.2680	0.000	1	114.2680	0.000	1	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]2H)(H)3	115.1340	0.000	1	115.1340	0.000	1	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]2H)(H)3	116.5432	1.442	5	116.5432	2.078	5	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H){2|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	116.0590	0.000	1	116.0590	0.000	1	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	117.7100	1.446	5	117.7100	2.091	5	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5a]O[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5a]O[5]H)(C[5]C[5]CH)(H)2{1|C<3>,1|N<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	115.3310	0.000	1	115.3310	0.000	1	116.5681	2.311	15	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](B[5]C[5]Br2)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]B[5]HH)(N[5]C[5]C)(CH3)(H){2|Br<1>,1|H<1>,1|N<3>}	C[5](B[5]C[5]Br2)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]N[5]H)(H)3	113.3380	0.000	1	113.3380	0.000	1	113.3380	0.000	1	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(CBrHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(CBrHH)(H){1|H<1>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)2{1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(Br)(H)2	117.3320	0.000	1	117.3320	0.000	1	117.3320	0.000	1	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CBrHH)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]O)(CBrHH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(Br)(H)2	118.6610	0.000	1	118.6610	0.000	1	118.6610	0.000	1	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CF3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CF3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(F)3	112.9160	0.389	2	112.9160	0.151	2	112.9663	0.083	3	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CF3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CF3)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(F)3	113.0670	0.000	1	113.0670	0.000	1	112.9663	0.083	3	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.1790	0.000	1	113.1790	0.000	1	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.6990	0.000	1	113.7424	1.068	12	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	114.9565	0.129	2	113.7424	1.068	12	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.2879	0.873	7	113.7424	1.068	12	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	114.6410	0.253	2	113.7424	1.068	12	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	112.7160	0.000	1	112.8444	1.975	5	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.2833	1.717	3	112.8444	1.975	5	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	111.6560	0.000	1	112.8444	1.975	5	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2{2|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.0770	0.000	1	113.0770	0.000	1	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(H){1|C<4>,1|P<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|P<4>}	C(C[5]C[5]N[5]H)(H)3	118.9690	0.000	1	118.9690	0.000	1	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H)2{1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(H)3	114.5410	0.000	1	114.5410	0.000	1	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(H)3	112.4690	0.000	1	112.4690	0.000	1	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(H)3	113.9060	0.366	2	113.9060	0.134	2	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]W)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]W)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|W<7>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	111.1170	0.349	2	111.1170	0.122	2	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]S)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]O[5]S)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CH)(H)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	113.6515	0.832	2	113.6515	0.693	2	113.5255	2.500	28	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHI)(H)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)2(I)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHI)(H){1|C<2>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5]N[5]H)(H)2(I)	114.3315	1.140	8	114.3315	1.301	8	114.4345	1.106	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)2(I)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(H)2(I)	115.3100	0.000	1	115.3100	0.000	1	114.4345	1.106	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)2(I)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H)2{1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(H)2(I)	114.3830	0.000	1	114.3830	0.000	1	114.4345	1.106	10	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5]Mg)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(H)3	C[5](C[5]C[5]HH)(O[5]C[5]Mg)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Mg<4>,2|H<1>}	C(C[5]C[5]O[5]H)(H)3	113.2600	0.686	2	113.2600	0.470	2	113.2600	0.470	2	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:P[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(P[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](C[5]C[5]HH)(P[5]C[5]C)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	113.5985	1.531	2	113.5985	2.344	2	113.5985	2.344	2	114.6672	3.626	81	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:Cl-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHHN)(Cl)	C[5](C[5]C[5]ClC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2Cl)(NN)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHHN)(Cl){1|C<4>,2|H<1>}	C[5](C[5]C[5]ClC)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2Cl)(NN)(H)2	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(CCHH)(H)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CC)(H)2	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(CCHH)(H){1|C<4>,2|C<3>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5]C[5]2H)(CC)(H)2	117.9010	0.000	1	117.9010	0.000	1	117.9010	0.000	1	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	111.7850	0.000	1	111.7850	0.000	1	112.9853	1.787	3	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CHHO)(H)	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CHHO)(H){1|N<3>,2|H<1>}	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.7450	0.000	1	112.7450	0.000	1	112.9853	1.787	3	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CHHO)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>,1|N<2>}	C(C[5]C[5]2H)(OH)(H)2	114.4260	0.000	1	114.4260	0.000	1	112.9853	1.787	3	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(CHHO)(H)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(CHHO)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]N[5]CH)(H)2{1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	110.0590	0.000	1	110.0590	0.000	1	110.0590	0.000	1	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(Br)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(Br)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	111.0130	0.000	1	111.0130	0.000	1	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	111.1390	0.283	2	112.6287	1.670	16	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	112.9990	1.272	12	112.6287	1.670	16	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	111.8965	0.158	2	112.6287	1.670	16	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC[6a])(H)2	114.0860	1.236	3	114.0860	1.528	3	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	112.1737	2.703	4	112.1737	7.307	4	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.0683	0.475	3	114.0683	0.226	3	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|N<2>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	114.1655	1.752	8	113.9601	3.065	9	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	112.3170	0.000	1	113.9601	3.065	9	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]C[5]BrH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OSi)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H){1|Br<1>,1|H<1>,1|O<1>}	C[5](C[5]C[5]BrH)(C[5]N[5]CH)(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(OSi)(H)2	110.9970	0.000	1	110.9970	0.000	1	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	111.5420	0.786	2	111.5420	0.618	2	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(ON[6])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(ON[6])(H)2	112.6200	0.000	1	112.6200	0.000	1	112.9643	2.772	40	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[5a])(H)2	115.0020	0.000	1	115.0020	0.000	1	114.6705	0.220	2	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(H)2	114.3390	0.000	1	114.3390	0.000	1	114.6705	0.220	2	113.1836	3.450	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	115.2420	0.000	1	115.2420	0.000	1	115.4127	0.244	3	115.4127	0.244	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:2:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	115.4980	0.666	2	115.4980	0.444	2	115.4127	0.244	3	115.4127	0.244	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CHN)(H)2	113.5450	0.000	1	113.5450	0.000	1	113.2783	6.010	7	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	111.6190	0.000	1	111.6190	0.000	1	113.2783	6.010	7	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	112.9350	0.000	1	112.9350	0.000	1	113.2783	6.010	7	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCHH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	113.3130	0.000	1	113.3130	0.000	1	113.2783	6.010	7	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	118.4750	0.000	1	118.4750	0.000	1	113.2783	6.010	7	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCHH)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCHH)(H){1|Si<4>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)2(H)2{2|Si<4>}	C(C[5]C[5]2H)(CCH)(H)2	111.5305	0.023	2	111.5305	0.001	2	113.2783	6.010	7	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6]HH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	117.6560	0.000	1	117.6560	0.000	1	117.6560	0.000	1	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHN)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2H)(NCH)(H)2	110.9420	0.000	1	112.1247	1.185	3	112.1247	1.185	3	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHN)(H){1|Si<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|Si<4>,1|C<4>}	C(C[5]C[5]2H)(NCH)(H)2	112.7160	0.522	2	112.1247	1.185	3	112.1247	1.185	3	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]O)(CC[6a]HH)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5,5]O)(CC[6a]HH)(H){2|C<3>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]CH)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.6590	0.000	1	115.6590	0.000	1	114.7840	1.531	2	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(N[5]N[5]C)(CC[6a]HH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]N[5]C)(CC[6a]HH)(H){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.9090	0.000	1	113.9090	0.000	1	114.7840	1.531	2	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Cl-1:Cl-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]Cl2)(N[5]C[5]S)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(Cl)2	C(C[5]C[5]N[5]H)(NOO)(H)2	C[5](C[5]C[5]Cl2)(N[5]C[5]S)(CHHN)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(Cl)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NOO)(H)2	116.1475	0.759	2	116.1475	0.576	2	116.1475	0.576	2	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:B-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CBHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(BOO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CBHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(BOO)(H)2	112.9240	0.000	1	112.9240	0.000	1	112.9240	0.000	1	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CNO)(H)2	112.9210	0.000	1	112.9210	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	114.1415	0.346	2	114.1415	0.120	2	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CCH)(H)2	114.0570	0.000	1	114.0570	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CNO)(H)2	114.5940	0.000	1	114.5940	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(COO)(H)2	114.4140	0.000	1	114.4140	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	114.8820	0.066	2	114.8820	0.004	2	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	114.5450	0.000	1	114.5450	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(COO)(H)2	112.4950	0.000	1	112.4950	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(CCH)(H)2	112.6040	0.000	1	112.6040	0.000	1	113.9706	0.791	11	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:F-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]FH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(F)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]FH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(F)(H)	115.2330	0.000	1	115.2330	0.000	1	115.2330	0.000	1	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.1730	0.000	1	112.1730	0.000	1	112.2905	0.028	2	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[6a]HH)(H){2|H<1>}	C[5](C[5]N[5]CH)(C[5]O[5]HH)(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.4080	0.000	1	112.4080	0.000	1	112.2905	0.028	2	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(NCH)(H)2	111.1000	1.192	2	111.1000	1.421	2	112.9710	5.353	4	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(NHO)(H)2	114.2780	0.000	1	114.2780	0.000	1	112.9710	5.353	4	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHN)(H)	C[5](C[5]C[5]N[5]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHN)(H){1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]N[5]H)(C[5]N[5]CH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]N[5]H)(NCH)(H)2	115.4060	0.000	1	115.4060	0.000	1	112.9710	5.353	4	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OPdC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]N)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|N<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OPdC)(H)2	111.5155	0.043	2	111.5155	0.002	2	109.8280	2.913	5	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Si)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OLiC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]Si)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Si<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OLiC)(H)2	109.8860	0.000	1	108.7030	1.079	3	109.8280	2.913	5	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Si)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OLiC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]Si)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Si<5>,2|H<1>}	C(C[5]C[5]N[5]H)(OLiC)(H)2	108.1115	0.241	2	108.7030	1.079	3	109.8280	2.913	5	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHP)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(PC[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHP)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(PC[6a]2)(H)2	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5]Al)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OAl2)(H)2	C[5](C[5]C[5]HH)(O[5]C[5]Al)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Al<5>,2|H<1>}	C(C[5]C[5]O[5]H)(OAl2)(H)2	124.7152	4.062	4	124.7152	16.500	4	119.8183	70.629	6	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5]Mn)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(OMnH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5]Mn)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Mn<6>,2|H<1>}	C(C[5]C[5]O[5]H)(OMnH)(H)2	112.8430	0.000	1	112.8430	0.000	1	119.8183	70.629	6	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5]Ni)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(ONiH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5]Ni)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Ni<6>,2|H<1>}	C(C[5]C[5]O[5]H)(ONiH)(H)2	107.2060	0.000	1	107.2060	0.000	1	119.8183	70.629	6	114.0950	17.123	46	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:N-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHN)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(COO)(NN)(H)	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|O<1>,1|O<2>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)(H)	114.9740	0.000	1	114.9740	0.000	1	114.9740	0.000	1	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	114.4980	0.000	1	114.4980	0.000	1	114.5096	0.157	7	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	114.3470	0.000	1	114.4875	0.039	2	114.5096	0.157	7	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	114.6280	0.000	1	114.4875	0.039	2	114.5096	0.157	7	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	114.4140	0.000	1	114.4140	0.000	1	114.5096	0.157	7	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	114.2990	0.692	2	114.2990	0.478	2	114.5096	0.157	7	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	115.0820	0.000	1	115.0820	0.000	1	114.5096	0.157	7	114.3414	0.354	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCC)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHN)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|H<1>}	C(C[5]C[5]2H)(CCC)(NCH)(H)	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	114.1343	5.319	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(COO)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(COO)2(H)	111.1360	0.000	1	114.3040	7.528	3	114.3040	7.528	3	114.1343	5.319	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(COO)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(COO)2(H)	115.8880	0.048	2	114.3040	7.528	3	114.3040	7.528	3	114.1343	5.319	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	113.1780	0.000	1	113.1780	0.000	1	113.1780	0.000	1	114.1343	5.319	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]HN)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]HN)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|O<1>,1|O<2>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	116.6800	0.000	1	116.6800	0.000	1	116.6800	0.000	1	114.1343	5.319	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:S[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5](C[5]C[5]HH)(S[5]C[5]O)(CC[6a]2F)(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CC[6a]2F)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	114.9790	0.000	1	114.9790	0.000	1	114.9790	0.000	1	114.1343	5.319	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[6a]2O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[6a]2O)(H){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)2{2|C<4>,4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	114.0125	2.126	2	114.0125	4.521	2	114.0125	4.521	2	114.2010	3.306	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	114.3625	2.156	4	113.7133	2.528	8	114.2324	3.488	12	114.2010	3.306	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	113.0640	0.359	4	113.7133	2.528	8	114.2324	3.488	12	114.2010	3.306	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2O)(H)	C[5](C[5]C[5]FF)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2O)(H){2|F<1>,2|H<1>}	C[5](C[5]C[5]FF)(C[5]N[5]CH)(H)2{3|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	115.6040	3.256	2	115.6040	10.598	2	114.2324	3.488	12	114.2010	3.306	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|N<2>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OC)	113.6810	0.000	1	113.6810	0.000	1	114.2324	3.488	12	114.2010	3.306	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]P)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]P)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|P<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	116.1940	0.000	1	116.1940	0.000	1	114.2324	3.488	12	114.2010	3.306	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:3:3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	113.5460	0.000	1	113.5460	0.000	1	113.5460	0.000	1	113.5460	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:B[5]-3:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CB[5]CH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(B[5]O[5]2)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CB[5]CH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(B[5]O[5]2)(CHHO)(H)	113.2560	0.000	1	113.2560	0.000	1	113.2560	0.000	1	111.9293	1.324	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	111.2660	0.093	2	111.2660	0.009	2	111.2660	0.009	2	111.9293	1.324	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	111.4320	0.000	1	111.4320	0.000	1	111.4320	0.000	1	111.4320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:3:4:4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCN)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(NC[6a]H)(CH3)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCN)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(NC[6a]H)(CH3)2	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:Cl-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(Cl)	C[5](C[5]C[5]ClC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2Cl)(CF3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(Cl){1|C<3>,2|H<1>}	C[5](C[5]C[5]ClC)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2Cl)(CF3)(H)2	117.1470	0.000	1	117.1470	0.000	1	117.1470	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|C<4>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	114.7060	0.000	1	114.7060	0.000	1	114.7060	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[5]HH)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2Fe)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[5]HH)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]2Fe)(C[5]C[5]2H)(H)2	118.3175	0.783	2	118.3175	0.613	2	118.3175	0.613	2	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.0120	0.123	2	115.0120	0.015	2	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CC[6a]HO)(H)2	113.6050	0.000	1	113.6050	0.000	1	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	112.7580	0.000	1	112.7580	0.000	1	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.2647	0.746	3	117.4342	5.843	4	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	120.9430	0.000	1	117.4342	5.843	4	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CHHS)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CHHS)(H)2	117.4940	0.000	1	117.4940	0.000	1	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.5310	0.000	1	115.5310	0.000	1	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[5]C[5]2H)(CC3)(H)2	118.5920	0.516	2	118.5920	0.266	2	116.3611	5.324	12	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHHP)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(PC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHHP)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|O<2>}	C(C[5]C[5]2H)(PC3)(H)2	128.3820	0.000	1	128.3820	0.000	1	122.5505	68.013	2	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHHP)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(PC[6a]2O)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CHHP)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[5]C[5]2H)(PC[6a]2O)(H)2	116.7190	0.000	1	116.7190	0.000	1	122.5505	68.013	2	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CHHS)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)(O)	C(C[5]C[5]2H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CHHS)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)(O){1|O<1>}	C(C[5]C[5]2H)(SC[6a]OO)(H)2	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]S[5]HH)(C[5]N[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]S[5]HH)(C[5]N[5]O)(CCHH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2{1|O<1>}	C(C[5]C[5]2H)(CH3)(H)2	114.8160	0.000	1	114.8160	0.000	1	114.8160	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5]O[5])(CCHH)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5]O[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]CH)(H)2{1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	112.9050	0.000	1	112.9050	0.000	1	112.9050	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	116.8070	0.000	1	116.8070	0.000	1	116.8070	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	118.4440	0.000	1	118.4440	0.000	1	118.4440	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	112.5290	0.000	1	112.5290	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHN)(H)2	114.1750	0.000	1	114.1750	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHO)(H)2	114.3570	0.888	2	114.3570	0.789	2	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	114.1400	0.000	1	114.1400	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CC[6a]HO)(H)2	114.0890	0.000	1	114.0890	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.8670	0.098	2	113.7978	0.028	4	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.8940	0.000	1	113.7978	0.028	4	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.5630	0.000	1	113.7978	0.028	4	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]C[5]C[6]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]C[6]H)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	114.3380	0.000	1	114.3380	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCCN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCCN)(H)2	116.2340	0.000	1	116.2340	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	114.9465	1.170	2	114.9465	1.370	2	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	113.6420	0.000	1	113.6420	0.000	1	114.1963	0.809	15	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHI)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)(I)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHI)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CCHH)(H)(I)	113.1940	0.000	1	113.1940	0.000	1	114.8675	5.601	2	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHI)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(H)(I)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHI)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(H)(I)	116.5410	0.000	1	116.5410	0.000	1	114.8675	5.601	2	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:Br-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	111.5970	0.000	1	111.5970	0.000	1	111.5970	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:F-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	113.4540	0.000	1	113.4540	0.000	1	113.4540	0.000	1	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SNOO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(SNOO)(H)2	112.3490	0.376	2	112.3490	0.142	2	113.6860	2.966	4	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHS)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHS)(H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	115.9190	0.000	1	115.9190	0.000	1	113.6860	2.966	4	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	114.1270	0.000	1	114.1270	0.000	1	113.6860	2.966	4	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5]Fe)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NFeCC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5]Fe)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Fe<5>,2|H<1>}	C(C[5]C[5]O[5]H)(NFeCC)(H)2	114.6837	0.296	3	114.6837	0.087	3	114.7957	0.109	4	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:O[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]HH)(O[5]C[5]Fe)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(NFeCH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5]Fe)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|Fe<6>,2|H<1>}	C(C[5]C[5]O[5]H)(NFeCH)(H)2	115.1320	0.000	1	115.1320	0.000	1	114.7957	0.109	4	115.4607	7.513	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(H)	C[5](C[5,5]C[3,5]C[5,6]O[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(H){2|C<4>}	C[5](C[5,5]C[3,5]C[5,6]O[5])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2H)(CH3)(OH)(H)	115.6520	0.000	1	115.6520	0.000	1	115.6520	0.000	1	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]H)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(F)2	C(C[5]C[5]2H)(CHHO)(OC)(H)	C[5](C[5]C[5]FF)(C[5]C[5]H)(CCHO)(H){1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(F)2{2|H<1>}	C(C[5]C[5]2H)(CHHO)(OC)(H)	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	114.5890	0.000	1	114.5890	0.000	1	114.9257	0.466	4	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	114.6980	0.000	1	114.6980	0.000	1	114.9257	0.466	4	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	114.4750	0.000	1	114.4750	0.000	1	114.9257	0.466	4	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CHHO)(OH)(H)	115.9410	0.000	1	115.9410	0.000	1	114.9257	0.466	4	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCCH)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCCH)(OC)(H)	113.1580	0.000	1	113.1580	0.000	1	113.7249	1.575	8	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	113.9230	0.000	1	113.9230	0.000	1	113.7249	1.575	8	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CHHN)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CHHN)(OH)(H)	112.4335	0.354	2	112.4335	0.126	2	113.7249	1.575	8	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CHHI)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CHHI)(OH)(H)	115.2860	0.356	2	115.2860	0.127	2	113.7249	1.575	8	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	114.6850	0.000	1	114.6850	0.000	1	113.7249	1.575	8	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H)	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	112.5940	0.000	1	112.5940	0.000	1	113.7249	1.575	8	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:S-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	115.2280	0.000	1	115.2280	0.000	1	115.2280	0.000	1	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OC)(H)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OC)(H)	114.3640	0.000	1	114.3640	0.000	1	114.7590	0.312	2	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(H)2{1|C<4>}	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	115.1540	0.000	1	115.1540	0.000	1	114.7590	0.312	2	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHOP)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(PC[6a]2O)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHOP)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(PC[6a]2O)(OH)(H)	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	114.3343	1.278	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCCH)(COO)(H)	112.5210	0.000	1	112.5210	0.000	1	116.0430	8.665	6	115.8061	6.382	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)2(H)2{2|Si<4>}	C(C[5]C[5]2H)(CCHH)(CCH)(H)	114.3395	0.046	2	114.3395	0.002	2	116.0430	8.665	6	115.8061	6.382	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|S<1>}	C(C[5]C[5]2H)(CHHO)(CCH)(H)	115.9560	0.000	1	115.9560	0.000	1	116.0430	8.665	6	115.8061	6.382	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCCH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CH3)(COO)(H)	119.5510	0.703	2	119.5510	0.494	2	116.0430	8.665	6	115.8061	6.382	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(NOO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHN)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[5]C[5]2H)(CCHH)(NOO)(H)	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.8061	6.382	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	115.0880	0.000	1	115.0880	0.000	1	115.0880	0.000	1	115.8061	6.382	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:3:3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(CH3)(COO)2	114.0490	0.000	1	114.0490	0.000	1	114.0490	0.000	1	114.0490	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]2H)(CCHO)(CH3)(H)	112.1914	0.750	7	112.1914	0.563	7	113.4102	4.922	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CH3)2(H)	117.0775	1.483	2	117.0775	2.199	2	113.4102	4.922	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)2(H)2{2|Si<4>}	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	114.6070	0.000	1	114.6070	0.000	1	113.4102	4.922	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCCH)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]CH)(H)2{1|S<4>,2|C<4>,6|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.0730	0.000	1	115.0730	0.000	1	115.0730	0.000	1	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.3360	2.342	2	114.3360	5.485	2	114.6939	2.295	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]N[5]H)(CH3)2(H)	113.4095	0.865	2	113.4095	0.748	2	114.6939	2.295	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.5040	1.168	4	115.2413	1.814	6	114.6939	2.295	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.7160	2.036	2	115.2413	1.814	6	114.6939	2.295	10	114.1007	3.710	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCCO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>}	C(C[5]C[5]2H)(CH3)2(OH)	113.9320	0.000	1	113.9320	0.000	1	113.9320	0.000	1	113.6820	0.125	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCO)(H)	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(CH3)2(OC)	113.4320	0.000	1	113.4320	0.000	1	113.4320	0.000	1	113.6820	0.125	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H)	C[5](C[5]C[5]FH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H){1|F<1>,3|H<1>}	C[5](C[5]C[5]FH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)3	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]N[5,5]O)(CC[6a]HH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HO)(C[5]N[5,5]O)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(OH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	117.5180	0.000	1	117.5180	0.000	1	117.5180	0.000	1	116.1887	7.094	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(NS)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(NS)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	116.3450	0.000	1	116.3450	0.000	1	116.3450	0.000	1	116.1887	7.094	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(OC[6])(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(OC[6])(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	118.4780	0.000	1	118.4780	0.000	1	118.4780	0.000	1	116.1887	7.094	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OC[6a])(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[5a]HH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OC[6a])(H){1|H<1>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	112.4140	0.000	1	112.4140	0.000	1	112.4140	0.000	1	116.1887	7.094	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:F-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(F)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2F)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(F){1|C<4>,1|H<1>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2F)(H)3	118.0705	0.278	2	118.0705	0.077	2	118.0705	0.077	2	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CH3)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CN)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CH3)(H){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CN)(H){1|O<1>,3|H<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	115.5990	0.000	1	115.5990	0.000	1	115.5990	0.000	1	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(OH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	115.8770	0.000	1	115.8770	0.000	1	116.6358	0.955	4	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	116.3125	0.325	2	116.3125	0.105	2	116.6358	0.955	4	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(OH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	118.0410	0.000	1	118.0410	0.000	1	116.6358	0.955	4	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OC)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HO)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OC)(H){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	114.3730	0.000	1	114.3730	0.000	1	115.2160	1.421	2	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HO)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.0590	0.000	1	116.0590	0.000	1	115.2160	1.421	2	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]O[5]H)(N[5]C[5]C)(CH3)(H)	C[5](C[5]N[5]CH)(C[6]O[6]2C)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6]O[5]H)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,2|O<2>}	C[5](C[5]N[5]CH)(C[6]O[6]2C)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]N[5]H)(H)3	112.1210	0.000	2	112.1210	0.000	2	115.2197	28.805	3	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]O[5]H)(N[5]C[5]H)(CH3)(H)	C[5](C[5]N[5]CH)(C[6]C[6]2S)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6]O[5]H)(N[5]C[5]H)(CH3)(H){1|O<1>,1|S<2>,2|C<4>}	C[5](C[5]N[5]CH)(C[6]C[6]2S)(O[5]C[5])(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5]N[5]H)(H)3	121.4170	0.000	1	121.4170	0.000	1	115.2197	28.805	3	116.1978	6.810	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(OH)(H)2	113.1765	3.306	2	113.1765	10.928	2	113.1765	10.928	2	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.7080	0.000	2	112.7080	0.000	2	112.7080	0.000	2	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(N[5]C[5,5]C)(CHHO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]CH)(OC)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5,5]HO)(N[5]C[5,5]C)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]CH)(OC)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(OC)(H)2	116.8920	0.000	1	116.8920	0.000	1	116.8920	0.000	1	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CCHH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CC)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]CH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5]N[5]H)(CC)(H)2	112.0800	0.000	1	112.0800	0.000	1	112.0800	0.000	1	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(N[5]C[5]S)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NN)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HN)(N[5]C[5]S)(CHHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NN)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	115.4040	1.000	2	115.4040	1.000	2	115.4040	1.000	2	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.2010	0.000	1	113.2010	0.000	1	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.1786	1.602	5	114.1786	2.566	5	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OC)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OC)(H){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(OC)(H)2	113.2760	0.000	1	113.2760	0.000	1	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	111.6390	0.000	1	112.4323	0.922	3	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(OH)(H)2	112.8290	0.949	2	112.4323	0.922	3	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]H)(CHHO)(H)	C[5](C[5]C[5]CO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]N[5]CH)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.7595	0.227	2	113.7595	0.052	2	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]H)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.3985	1.282	2	114.3985	1.643	2	113.6416	1.626	14	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:S[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(S[5]C[5]O)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(OH)(H)	C(C[5]C[5]S[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(S[5]C[5]O)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(OH)(H){1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]S[5]H)(OH)(H)2	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	113.7488	2.463	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5]C[5]2H)(CCH)(H)2	113.6570	0.000	1	113.6570	0.000	1	113.6570	0.000	1	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CCHH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]CH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5]N[5]H)(CCH)(H)2	114.1090	1.429	3	114.1090	2.042	3	114.1090	2.042	3	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CC[6a]HH)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CC[6a]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]CH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.5770	0.000	1	113.5770	0.000	1	113.5770	0.000	1	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OC[6a])(H)	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OC[6a])(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.7600	0.543	2	113.7600	0.295	2	114.0631	0.901	8	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.5650	0.925	2	113.5650	0.855	2	114.0631	0.901	8	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OC)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OC)(H){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.5440	0.000	1	115.5440	0.000	1	114.0631	0.901	8	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.0950	0.000	1	115.0950	0.000	1	114.0631	0.901	8	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]S)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]S)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.2420	0.000	1	114.2420	0.000	1	114.0631	0.901	8	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]N[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(C[5]N[5]HH)(OH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]N[5]HH)(OH)(H){2|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	112.9740	0.000	1	112.9740	0.000	1	114.0631	0.901	8	113.8390	1.213	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[3]C[3]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[3]C[3]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.7100	0.000	1	116.7100	0.000	1	116.5497	1.828	11	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	116.6795	1.575	8	116.6795	2.481	8	116.5497	1.828	11	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CC[3]HO)(H)2	115.9505	0.193	2	115.9505	0.037	2	116.5497	1.828	11	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5,5]C[5,5,6]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5,5]C[5,5,6]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,3|C<3>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	115.2380	0.000	1	115.2380	0.000	1	115.2380	0.000	1	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|O<2>,4|C<4>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	115.1400	0.000	1	115.1400	0.000	1	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5,5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5,5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.3250	0.000	1	113.3250	0.000	1	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5,6]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5,6]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	116.3140	0.000	1	116.3140	0.000	1	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	112.1188	1.212	4	112.1188	1.469	4	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	115.9180	0.000	1	115.6277	0.316	3	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,4|C<3>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	115.4825	0.711	2	115.6277	0.316	3	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	109.8010	0.000	1	112.8710	10.184	3	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,4|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	116.1710	0.000	1	112.8710	10.184	3	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	112.6410	0.000	1	112.8710	10.184	3	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CCHO)(H)2	113.3180	0.000	1	113.3180	0.000	1	113.7191	4.446	14	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]C)(CCHH)(H)	C[5](C[6]C[6]O[6]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6]O[5]H)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C[5](C[6]C[6]O[6]C)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	119.7560	0.000	1	119.7560	0.000	1	119.7560	0.000	1	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H)	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(CHHN)(H)(I)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H){1|O<1>}	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CHHN)(H)(I)	110.2305	5.701	2	110.2305	32.506	2	110.2305	32.506	2	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	114.7960	0.000	1	114.7960	0.000	1	114.6176	0.763	5	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.8615	0.552	2	113.8615	0.305	2	114.6176	0.763	5	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)(H)2	115.2845	0.827	2	115.2845	0.683	2	114.6176	0.763	5	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HS)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6a])(H)	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HS)(N[5]C[5]S)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6a])(H){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(CH3)(H)2	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	114.7425	6.777	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	117.4310	0.000	1	117.4310	0.000	1	114.0025	23.509	2	113.9300	5.938	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	110.5740	0.000	1	110.5740	0.000	1	114.0025	23.509	2	113.9300	5.938	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	114.0890	0.000	1	114.0890	0.000	1	113.8817	0.113	3	113.9300	5.938	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	113.4930	0.000	1	113.4930	0.000	1	113.8817	0.113	3	113.9300	5.938	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	114.0630	0.000	1	114.0630	0.000	1	113.8817	0.113	3	113.9300	5.938	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCHN)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	116.4530	0.000	1	116.4530	0.000	1	116.4530	0.000	1	116.4530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)2(H)	114.2290	0.000	1	114.2290	0.000	1	114.2745	0.004	2	114.2745	0.004	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)2(H)	114.3200	0.000	1	114.3200	0.000	1	114.2745	0.004	2	114.2745	0.004	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]OO)(C[5]C[5,5]H)(CCHH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(OC)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]OO)(C[5]C[5,5]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(OC)2{1|C<3>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.3750	0.000	1	115.3750	0.000	1	115.3750	0.000	1	115.8100	0.378	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]OO)(C[5]C[5]H)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HS)(OC)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HS)(OC)2{2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.2450	0.000	1	116.2450	0.000	1	116.2450	0.000	1	115.8100	0.378	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:3:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-2:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CS)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a])(CNO)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CS)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a])(CNO){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	120.7530	0.000	1	120.7530	0.000	1	120.7530	0.000	1	120.7530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:2:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	117.7390	0.149	3	117.7390	0.022	3	117.7390	0.022	3	117.7390	0.022	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	117.0790	2.632	2	117.0790	6.927	2	116.3662	2.353	5	116.3662	2.353	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.7140	0.000	1	115.8910	0.396	3	116.3662	2.353	5	116.3662	2.353	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.9795	0.863	2	115.8910	0.396	3	116.3662	2.353	5	116.3662	2.353	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HO)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)(H){1|O<1>,1|S<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	117.2280	0.000	1	117.2280	0.000	1	117.2280	0.000	1	117.2280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:Br-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(Br)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]BrC)(C[6a]C[6a]2)(H)	C(C[5]C[5]2Br)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(Br){1|Br<1>,1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]BrC)(C[6a]C[6a]2)(H){1|Br<1>,1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2Br)(H)3	116.3425	0.534	2	116.3425	0.285	2	116.3425	0.285	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3]C[5]H)(C[5]C[5]O)(CH3)(H)	C[5](C[3]C[3]2H)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]O)(CH3)(H){2|H<1>,3|C<4>}	C[5](C[3]C[3]2H)(C[5]C[5]CH)(C[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	118.3520	0.000	1	118.3520	0.000	1	118.3520	0.000	1	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]O[5]O)(CH3)(H){2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(COO)(H){1|N<3>,2|C<3>,2|O<1>}	C(C[5]C[5]2H)(H)3	115.6480	0.000	1	115.6480	0.000	1	115.6480	0.000	1	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6]CH)(C[5]N[5]O)(CF3)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5,6]CH)(C[5]N[5]O)(CF3)(H){1|C<4>,2|C<3>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	115.1540	0.000	1	115.1540	0.000	1	115.1540	0.000	1	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:Cl-1:Cl-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCl2H)(H)	C[5](C[5]Si[5]C[5]H)(C[5]C[5]CH)(CNO)(H)	C(C[5]C[5]2H)(Cl)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCl2H)(H){1|Si<4>,2|H<1>}	C[5](C[5]Si[5]C[5]H)(C[5]C[5]CH)(CNO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(Cl)2(H)	115.5760	0.000	1	115.5760	0.000	1	115.5760	0.000	1	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CF3)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CF3)(H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2H)(F)3	111.1385	0.262	2	111.1385	0.069	2	111.1385	0.069	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	120.6880	0.000	1	120.6880	0.000	1	118.3700	10.746	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	116.0520	0.000	1	116.0520	0.000	1	118.3700	10.746	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]O)(CH3)(H){2|C<3>}	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H){1|O<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	113.6415	1.702	2	113.6415	2.897	2	113.6415	2.897	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]H)(CF3)(H)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5,5]CH)(N[5]C[5,5]H)(CF3)(H){1|S<2>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5]N[5]H)(F)3	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HN)(N[5]C[5]C)(CF3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5]HN)(N[5]C[5]C)(CF3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(F)3	114.8720	0.000	1	114.8720	0.000	1	112.6055	10.274	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HN)(N[5]N[5]H)(CF3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H)	C(C[5]C[5]N[5]H)(F)3	C[5](C[5]C[5]HN)(N[5]N[5]H)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(F)3	110.3390	0.000	1	110.3390	0.000	1	112.6055	10.274	2	114.7873	7.956	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]2H)(OC)(H)2	115.5830	0.000	1	115.5830	0.000	1	114.4590	2.527	2	114.5050	1.270	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CHHO)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){2|H<1>}	C(C[5]C[5]2H)(OC)(H)2	113.3350	0.000	1	113.3350	0.000	1	114.4590	2.527	2	114.5050	1.270	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(N[5]C[5]H)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HN)(N[5]C[5]H)(CHHO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.5970	0.000	1	114.5970	0.000	1	114.5970	0.000	1	114.5050	1.270	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)(H){1|O<1>}	C(C[5]C[5]2H)(CCC)(H)2	116.0740	0.000	1	116.0740	0.000	1	116.0740	0.000	1	116.8048	16.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[6]C[6]2O)(C[5]C[5]H)(H)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]CH)(C[6]C[6]2O)(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(CCC)(H)2	120.2253	1.038	3	120.2253	1.077	3	120.2253	1.077	3	116.8048	16.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]O)(H)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(COO)(H)2	111.7830	0.000	1	111.7830	0.000	1	111.7830	0.000	1	116.8048	16.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(COO)(H)2	112.2960	0.000	1	112.2960	0.000	1	112.2960	0.000	1	116.8048	16.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:3:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N[5]-4:C[5]-3:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]O)(CCCH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]2H)(C[5]C[5]H)(H)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]2H)(C[5]C[5]H)(H){1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5]2H)(COO)2(H)	116.1090	0.000	1	116.1090	0.000	1	116.1090	0.000	1	116.1090	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]C)(CCHH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(C[5]N[5]C)(CCHH)(H){2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	116.4060	0.000	1	116.4060	0.000	1	116.4060	0.000	1	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H){1|O<1>,1|S<2>,2|C<3>}	C(C[5]C[5]2H)(CH3)(H)2	115.6520	0.000	1	115.6520	0.000	1	116.5907	2.462	3	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H){1|N<2>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CH3)(H)2	115.7180	0.000	1	115.7180	0.000	1	116.5907	2.462	3	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H){1|O<1>,2|C<3>}	C(C[5]C[5]2H)(CH3)(H)2	118.4020	0.000	1	118.4020	0.000	1	116.5907	2.462	3	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	116.0330	0.000	1	116.0330	0.000	1	113.1460	4.450	4	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	113.3730	0.000	1	113.3730	0.000	1	113.1460	4.450	4	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHH)(H)	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHH)(H){2|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H){4|C<4>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	111.5890	0.341	2	111.5890	0.116	2	113.1460	4.450	4	114.8453	5.914	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHO)(H)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(CCHO)(OC)(H)	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHO)(H){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>}	C(C[5]C[5]N[5]H)(CCHO)(OC)(H)	111.9735	0.387	2	111.9735	0.150	2	111.9735	0.150	2	111.9735	0.150	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	114.1250	0.506	2	114.1250	0.256	2	114.1250	0.256	2	114.1250	0.256	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	116.7775	1.802	2	116.7775	3.249	2	116.7775	3.249	2	116.7775	3.249	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:3:4:	4:4:4:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H)	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]CH)(C[5]C[5]O)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]CH)(C[5]C[5]O)(CH3){3|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	118.3020	1.000	2	118.3020	1.000	2	118.3020	1.000	2	118.3020	1.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	117.0370	0.720	3	117.0370	0.518	3	117.5996	3.740	7	117.1494	4.827	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	120.1100	1.345	2	120.1100	1.809	2	117.5996	3.740	7	117.1494	4.827	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.9330	0.696	2	115.9330	0.484	2	117.5996	3.740	7	117.1494	4.827	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5a]HH)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(N[5a]C[5a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5a]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(N[5a]C[5a]2)(C[5]C[5]2H)(H)2	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	117.1494	4.827	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HO)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H){1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	117.7485	0.650	2	117.7485	0.422	2	117.7485	0.422	2	118.3307	0.593	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]SiH)(C[5]N[5]O)(CC[6a]HO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SiC[6a]CC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]SiH)(C[5]N[5]O)(CC[6a]HO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SiC[6a]CC)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	118.9130	0.000	2	118.9130	0.000	2	118.9130	0.000	2	118.3307	0.593	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	111.8420	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:Br-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br)	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H)	C(C[5]C[5]2Br)(Br)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]2Br)(Br)(H)2	120.2600	0.000	1	120.2600	0.000	1	120.2600	0.000	1	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CH3)(H)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]CH)(CH3)(H){1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.1380	2.478	2	116.1380	6.139	2	116.1380	6.139	2	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]H)(CClHH)(H)	C[5](C[5]C[5]CH)2(CClHH)(H)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CClHH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)2(CClHH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(Cl)(H)2	114.1500	0.065	2	114.1500	0.004	2	114.1500	0.004	2	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	119.5740	0.501	2	119.5740	0.251	2	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	118.7430	1.615	2	118.7430	2.608	2	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	116.4860	0.000	1	116.4860	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(H)3	116.7660	0.000	1	116.7660	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	119.4950	0.000	1	117.7900	2.461	3	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	116.9375	0.749	2	117.7900	2.461	3	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	115.9730	0.000	1	115.9730	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	118.9120	0.000	1	118.9120	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	118.9747	2.094	7	118.9747	4.384	7	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H){1|O<1>}	C(C[5]C[5]2H)(H)3	116.4150	0.000	1	116.4150	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	115.6820	0.959	8	116.0438	0.990	13	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	116.6647	0.821	3	116.0438	0.990	13	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	117.3830	0.000	1	116.0438	0.990	13	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	115.7370	0.000	1	116.0438	0.990	13	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	117.0660	0.000	1	117.4850	0.136	4	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	117.6247	0.295	3	117.4850	0.136	4	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	119.1570	0.000	1	119.1570	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){2|C<3>}	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H){1|O<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	116.6510	0.000	1	116.6510	0.000	1	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|O<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	117.2904	1.683	5	117.2904	2.833	5	117.3988	2.923	43	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)2(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]O)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)2(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	116.8577	0.312	3	116.8577	0.097	3	116.5233	0.512	4	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]O[5]O)(CH3)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]2H)(C[5]O[5]O)(CH3)(H){1|N<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.5200	0.000	1	115.5200	0.000	1	116.5233	0.512	4	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHO)(H){1|C<4>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	114.1700	0.000	1	114.1700	0.000	1	114.1295	0.003	2	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H){1|H<1>,2|C<4>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]CH)(CHHO)(H){1|C<3>,4|C<4>}	C(C[5]C[5]N[5]H)(H)3	114.0890	0.000	1	114.0890	0.000	1	114.1295	0.003	2	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(H)3	111.6000	0.000	1	112.1840	1.396	3	112.1840	1.396	3	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.4760	1.510	2	112.1840	1.396	3	112.1840	1.396	3	116.8402	4.535	57	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(OSi)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>,2|O<1>}	C(C[5]C[5]2H)(OSi)(H)2	115.4510	0.000	1	115.0015	0.404	2	115.0015	0.404	2	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(OSi)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C(C[5]C[5]2H)(OSi)(H)2	114.5520	0.000	1	115.0015	0.404	2	115.0015	0.404	2	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(CN)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CN)(H)2	117.2310	0.000	1	117.2310	0.000	1	117.2310	0.000	1	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CHHO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2H)(OH)(H)2	114.4360	0.000	1	114.4360	0.000	1	117.1377	2.779	7	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(OO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(OO)(H)2	119.5130	0.000	1	119.5130	0.000	1	117.1377	2.779	7	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H){1|O<1>}	C(C[5]C[5]2H)(OC)(H)2	116.4580	1.254	2	116.4580	1.574	2	117.1377	2.779	7	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHO)(H){1|O<1>}	C(C[5]C[5]2H)(OC)(H)2	118.1200	0.000	1	118.1200	0.000	1	117.1377	2.779	7	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(OC)(H)2	117.4895	0.158	2	117.4895	0.025	2	117.1377	2.779	7	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2H)(SC[6a])(H)2	115.9930	0.000	1	115.9930	0.000	1	118.5597	5.041	3	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	119.8430	0.447	2	119.8430	0.200	2	118.5597	5.041	3	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CHHO)(H)	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C(C[5]C[5]N[5]H)(OC)(H)2	112.4400	0.704	2	112.4400	0.496	2	112.4400	0.496	2	116.5171	5.801	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	117.9945	1.694	2	117.9945	2.868	2	118.3905	2.411	6	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)2(CCCH)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	116.0430	0.000	1	116.0430	0.000	1	118.3905	2.411	6	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H){1|O<1>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	119.4370	0.199	3	119.4370	0.040	3	118.3905	2.411	6	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(NCH)(H)2	115.2005	0.166	2	115.2005	0.028	2	116.7358	4.876	5	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(NC[6]H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(NC[6]H)(H)2	114.9780	0.000	1	114.9780	0.000	1	116.7358	4.876	5	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(NC[6a]H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(NC[6a]H)(H)2	119.1500	0.132	2	119.1500	0.017	2	116.7358	4.876	5	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	116.2385	0.531	2	116.2385	0.282	2	116.1133	0.188	3	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	115.8630	0.000	1	115.8630	0.000	1	116.1133	0.188	3	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(N[6]C[6]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(N[6]C[6]2)(H)2	115.7283	1.498	15	115.7283	2.245	15	115.8530	2.344	16	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(N[6]C[6]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(N[6]C[6]2)(H)2	117.7230	0.000	1	117.7230	0.000	1	115.8530	2.344	16	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHN)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHN)(H){1|C<4>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.0145	0.261	2	115.0145	0.068	2	115.0145	0.068	2	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H)	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H){2|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	113.5670	0.000	1	113.5670	0.000	1	113.5670	0.000	1	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]SiH)(N[5]C[5]H)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(SiC[6a]CC)(H)	C(C[5]C[5]N[5]H)(NHS)(H)2	C[5](C[5]C[5]SiH)(N[5]C[5]H)(CHHN)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(SiC[6a]CC)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(NHS)(H)2	111.5660	0.000	1	111.5660	0.000	1	111.5660	0.000	1	116.2109	3.956	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:3:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CCCH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2H)(COO)2(H)	116.9890	0.000	1	116.9890	0.000	1	116.9890	0.000	1	116.9890	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCCH)(H)2	112.4250	0.000	1	112.4250	0.000	1	117.1008	5.627	8	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	119.4780	0.000	1	119.4780	0.000	1	117.1008	5.627	8	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	119.0335	0.156	2	119.0335	0.024	2	117.1008	5.627	8	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2H)(CCCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(CCCO)(H)2	115.8935	0.969	2	115.8935	0.940	2	117.1008	5.627	8	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC3)(H)2	117.5245	0.405	2	117.5245	0.164	2	117.1008	5.627	8	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	117.5075	1.423	2	117.5075	2.026	2	117.5075	2.026	2	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(NCCH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(NCCH)(H)2	114.9840	0.000	1	114.9840	0.000	1	114.9840	0.000	1	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[6]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(N[6]C[6]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(N[6]C[6]2H)(H)2	118.7830	0.000	1	118.7830	0.000	1	118.7830	0.000	1	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:P-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHP)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(PC[6a]2O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHP)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(PC[6a]2O)(H)2	120.3010	0.000	1	120.3010	0.000	1	120.3010	0.000	1	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[6]C[6]O[6]C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[6]C[6]O[6]C)(C[5]C[5]2H)(H)2	115.3530	0.000	1	115.3530	0.000	1	116.6340	3.282	2	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C(C[6]C[6a]C[6]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C(C[6]C[6a]C[6]2)(C[5]C[5]2H)(H)2	117.9150	0.000	1	117.9150	0.000	1	116.6340	3.282	2	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCHH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)2(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)2(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H)	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	113.7830	0.000	1	113.7830	0.000	1	113.7830	0.000	1	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHS)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHS)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	115.4330	0.000	1	115.4330	0.000	1	115.4330	0.000	1	116.8212	4.862	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(H)	C[5](C[5]C[5]CH)2(CClHH)(H)	C(C[5]C[5]2H)(CHHN)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(CClHH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CHHN)(OH)(H)	114.4725	0.312	2	114.4725	0.097	2	113.3129	0.648	7	113.8875	0.962	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCCH)(OH)(H)	112.9310	0.000	1	112.9310	0.000	1	113.3129	0.648	7	113.8875	0.962	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H){1|O<1>}	C(C[5]C[5]2H)(CCCH)(OH)(H)	112.8285	0.072	4	112.8285	0.005	4	113.3129	0.648	7	113.8875	0.962	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	114.9253	0.143	4	114.9253	0.020	4	114.6920	0.287	5	113.8875	0.962	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2C)(OH)(H)	113.7590	0.000	1	113.7590	0.000	1	114.6920	0.287	5	113.8875	0.962	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	115.6080	0.000	1	115.6080	0.000	1	115.6080	0.000	1	116.0410	0.375	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:C-4:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	116.0410	0.375	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	117.5480	0.000	1	117.5480	0.000	1	117.5480	0.000	1	117.5480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	116.8735	1.399	2	116.8735	1.958	2	117.1004	0.539	5	116.7854	2.141	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	117.1250	0.000	1	117.1250	0.000	1	117.1004	0.539	5	116.7854	2.141	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	117.3040	0.000	1	117.3040	0.000	1	117.1004	0.539	5	116.7854	2.141	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	117.3260	0.000	1	117.3260	0.000	1	117.1004	0.539	5	116.7854	2.141	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	118.9270	0.000	1	118.9270	0.000	1	116.2603	5.753	3	116.7854	2.141	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	114.9270	0.916	2	114.9270	0.840	2	116.2603	5.753	3	116.7854	2.141	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]O)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CHHO)(H)2	118.4330	0.000	1	118.4330	0.000	1	118.4330	0.000	1	116.1710	5.535	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2H)2(H)2	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[5]HH)(H){3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)2(H)2	116.3430	0.000	1	116.3430	0.000	1	116.3430	0.000	1	116.1710	5.535	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]C)(CHHS)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2H)(SC[6a]OO)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]C)(CHHS)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(SC[6a]OO)(H)2	113.7370	0.000	1	113.7370	0.000	1	113.7370	0.000	1	116.1710	5.535	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	3:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	120.6850	0.000	1	120.6850	0.000	1	120.6850	0.000	1	120.6850	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]C)(C[5]O[5]O)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]C[5]C)(C[5]O[5]O)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	119.1570	0.000	1	119.1570	0.000	1	119.1570	0.000	1	117.9430	2.583	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	114.9470	0.000	1	114.9470	0.000	1	114.9470	0.000	1	117.9430	2.583	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	119.2040	0.000	1	119.2040	0.000	1	118.3753	0.834	3	117.9430	2.583	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(H)3	118.5260	0.000	1	118.5260	0.000	1	118.3753	0.834	3	117.9430	2.583	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H){1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3){1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	117.3960	0.000	1	117.3960	0.000	1	118.3753	0.834	3	117.9430	2.583	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]SiC)(N[5]C[5]H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]SiC)(N[5]C[5]H)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(H)3	118.4280	0.000	1	118.4280	0.000	1	118.4280	0.000	1	117.9430	2.583	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:2:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]SiC)(N[5]C[5]C)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3)	C(C[5]C[5]N[5]H)(OS)(H)2	C[5](C[5]C[5]SiC)(N[5]C[5]C)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]H)(OS)(H)2	116.8090	0.000	1	116.8090	0.000	1	116.8090	0.000	1	116.8090	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[3,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[3,5]C[5]C)(C[5]C[3,5]C)(CC[5]HH)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(C[5]O[5]2H)(CH3)	C(C[5]C[5]2H)(C[5]C[5]2)(H)2	C[5](C[5]C[3,5]C[5]C)(C[5]C[3,5]C)(CC[5]HH)(H){1|C<4>,2|O<2>,3|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(C[5]O[5]2H)(CH3){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(C[5]C[5]2)(H)2	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	112.1460	9.920	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCH)(H)2	111.6740	0.000	1	111.6740	0.000	1	111.6740	0.000	1	112.1460	9.920	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(CC[5]HH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{3|C<4>}	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)2	109.2590	0.000	1	109.2590	0.000	1	109.2590	0.000	1	112.1460	9.920	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:3:3:2:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	117.8010	0.000	1	117.8010	0.000	1	117.8010	0.000	1	117.8010	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.9580	0.000	1	115.9580	0.000	1	118.5764	1.331	8	118.6280	1.189	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,2|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(CCHH)(H)2	118.9220	0.000	1	118.9504	0.247	7	118.5764	1.331	8	118.6280	1.189	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(CCHH)(H)2	119.0504	0.550	5	118.9504	0.247	7	118.5764	1.331	8	118.6280	1.189	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	118.4790	0.000	1	118.9504	0.247	7	118.5764	1.331	8	118.6280	1.189	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)(H)	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	119.0410	0.000	1	119.0410	0.000	1	119.0410	0.000	1	118.6280	1.189	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:1:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	120.6365	1.176	2	120.6365	1.383	2	120.6365	1.383	2	120.6365	1.383	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	113.5315	0.428	2	113.5315	0.183	2	113.5315	0.183	2	113.5315	0.183	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:N-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)(NN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)(NN){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	117.0860	0.000	1	117.0860	0.000	1	117.0860	0.000	1	117.0860	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(OH)	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(H)2	C(C[5]C[5]N[5]O)(F)3	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(OH){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CO)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]O)(F)3	114.4430	0.000	1	114.4430	0.000	1	114.4430	0.000	1	114.4430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(CCC)(H)2	116.5260	0.000	1	116.5260	0.000	1	116.5260	0.000	1	116.5260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:1:1:	4:3:4:1:	C[5]-4:C[5]-3:C-4:Se-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SeC)(H)2	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SeC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	113.5337	0.201	3	113.5337	0.041	3	113.5337	0.041	3	113.5337	0.041	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:N-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(NN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(NN){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2N)(CHHN)(CCH)(H)	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:2:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]C[5])(H)	C(C[5]C[5]2C)(CH3)2(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2C)(CH3)2(H)	111.6410	0.000	1	111.6410	0.000	1	111.6410	0.000	1	111.6410	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH)	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	110.1330	0.000	1	110.1330	0.000	1	110.1330	0.000	1	110.1330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH)	C[5](C[6a]C[6a]2)(C[5]N[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CO)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	114.7380	0.000	1	114.7380	0.000	1	114.7380	0.000	1	114.7380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	110.6460	0.000	1	110.6460	0.000	1	110.6460	0.000	1	110.6460	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:3:2:	4:3:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2O)(CCH)(H)2	109.3460	0.000	1	109.3460	0.000	1	109.3460	0.000	1	109.3460	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:3:3:	4:3:1:1:	C[5]-4:C[5]-3:C-4:N[5]-2:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6a]C[5]N)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH)	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]C[5]N)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	112.9220	0.000	1	112.9220	0.000	1	112.9220	0.000	1	112.9220	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CH3)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CH3)(CN){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	112.9330	1.013	2	112.9330	1.025	2	112.9330	1.025	2	111.1367	10.193	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:S-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H){1|C<4>,3|C<3>}	C(C[5]C[5]2O)(H)3	107.5440	0.000	1	107.5440	0.000	1	107.5440	0.000	1	111.1367	10.193	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	3:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]2C)(CCH)(H)2	114.2160	1.683	2	114.2160	2.832	2	114.2160	2.832	2	114.2160	2.832	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH){2|H<1>}	C[5](C[5]C[5]CO)(O[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	114.1220	0.000	1	114.1220	0.000	1	114.6990	0.251	3	114.6990	0.251	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]N[5]O)(CC[6a]HH)(OH)	C[5](C[5]C[5]CO)(O[5]N[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]O[5]HH)(C[5]N[5]O)(CC[6a]HH)(OH){1|H<1>}	C[5](C[5]C[5]CO)(O[5]N[5])(H)2{1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	114.9875	0.053	2	114.9875	0.003	2	114.6990	0.251	3	114.6990	0.251	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:2:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC)	C[5](C[5]N[5]CO)(N[5]C[5])(COO)(H)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC){1|H<1>}	C[5](C[5]N[5]CO)(N[5]C[5])(COO)(H){1|H<1>,1|S<4>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	118.7900	0.000	1	118.7900	0.000	1	118.7900	0.000	1	118.7900	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:2:4:2:	4:1:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]N[5]O)(H)3	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]O)(H)3	114.2057	0.653	4	114.3012	0.238	9	114.3012	0.238	9	114.3012	0.238	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:2:4:2:	4:1:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC)	C(C[5]C[5]N[5]O)(H)3	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C[5](C[5]N[5]CO)(O[5]C[5])(CH3)(OC){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]O)(H)3	114.3776	0.376	5	114.3012	0.238	9	114.3012	0.238	9	114.3012	0.238	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH)	C[5](C[5]N[5]CO)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]O)(F)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH){1|C<4>}	C[5](C[5]N[5]CO)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5]O)(F)3	109.9140	0.372	2	109.9140	0.138	2	109.9140	0.138	2	111.8632	5.202	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH)	C[5](C[5]N[5]CO)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]O)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH){1|C<4>}	C[5](C[5]N[5]CO)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5]O)(H)3	113.8125	0.518	2	113.8125	0.269	2	113.8125	0.269	2	111.8632	5.202	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:1:1:	4:3:2:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(H)2	C(C[5]C[5]2O)(COO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(OH){1|C<4>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2O)(COO)(OH)(H)	114.4050	0.465	2	114.4050	0.216	2	114.4050	0.216	2	114.4050	0.216	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2	C(C[5]C[5]2O)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(OH){1|C<4>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2O)(CC[5]HH)(H)2	113.9290	0.000	2	113.9290	0.000	2	113.9290	0.000	2	113.9290	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2{2|C<4>}	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	113.8740	0.000	1	113.8740	0.000	1	113.8740	0.000	1	113.8740	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:2:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(OH)(H)	C(C[5]C[5]2O)(CCHH)(OH)(H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHO)(OH){2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(OH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2O)(CCHH)(OH)(H)	113.6145	0.209	2	113.6145	0.044	2	113.6145	0.044	2	113.6145	0.044	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:3:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3)	C(C[5]C[5]2O)(CCHO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]H)(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(CCHO)(H)2	112.7883	1.067	3	112.7883	1.139	3	112.7883	1.139	3	112.7883	1.139	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CH3)(OH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2O)(H)3	115.6830	0.239	2	115.6830	0.057	2	115.6830	0.057	2	114.8917	1.154	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CHHN)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(CHHN)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2O)(H)3	113.0840	0.000	1	113.0840	0.000	1	113.5895	0.511	2	114.8917	1.154	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CN[5]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(CN[5]HH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2O)(H)3	114.0950	0.000	1	114.0950	0.000	1	113.5895	0.511	2	114.8917	1.154	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(OH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2O)(H)3	115.5360	0.000	1	115.4025	0.036	2	115.4025	0.036	2	114.8917	1.154	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(OH){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)(H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2O)(H)3	115.2690	0.000	1	115.4025	0.036	2	115.4025	0.036	2	114.8917	1.154	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:2:	4:3:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,5]-4:C[6a]-3:C[5]-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]O)(CCHH)(OH)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)(OH)	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]O)(CCHH)(OH){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2O)(CCO)(H)2	110.7540	0.000	1	110.7540	0.000	1	110.7540	0.000	1	110.7540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|O<1>}	C(C[5]C[5]2O)(H)3	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	110.2390	0.000	1	110.2390	0.000	1	110.2390	0.000	1	110.2390	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(OC){3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	111.3515	0.770	2	111.3515	0.593	2	111.3515	0.593	2	111.3515	0.593	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	112.5408	1.939	13	112.5408	3.759	13	112.5408	3.759	13	112.9062	5.340	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:S-2:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(SC)	C[5](C[5]C[5]CS)(C[5]O[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(SC){2|H<1>}	C[5](C[5]C[5]CS)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	117.6570	0.000	1	117.6570	0.000	1	117.6570	0.000	1	112.9062	5.340	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]CO)(H)2	C(C[5]C[5]2O)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(OH){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]N[5]CO)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2O)(F)3	110.8575	0.777	2	110.8575	0.604	2	110.8575	0.604	2	113.8993	2.716	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(OH)	C[5](C[5]C[5]CO)2(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(OH){1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)2(H)2{2|C<4>}	C(C[5]C[5]2O)(H)3	113.1445	0.194	4	113.1445	0.038	4	114.3049	1.563	15	113.8993	2.716	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CH3)(OH)	C[5](C[5]C[5]CO)2(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)2(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	113.8530	0.000	1	113.8530	0.000	1	114.3049	1.563	15	113.8993	2.716	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(OH)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CO)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]2O)(H)3	114.2350	1.144	2	114.2350	1.309	2	114.3049	1.563	15	113.8993	2.716	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(OH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]2O)(H)3	114.9590	1.278	8	114.9590	1.633	8	114.3049	1.563	15	113.8993	2.716	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OC){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(OC)(H)2	112.0990	0.000	1	112.0990	0.000	1	112.8350	0.915	6	112.8350	0.915	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CHHO)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(OC)(H)2	112.9822	0.990	5	112.9822	0.981	5	112.8350	0.915	6	112.8350	0.915	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH){1|C<2>,1|C<3>,1|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2O)(COO)(H)2	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	114.5755	0.755	4	114.5755	0.570	4	114.5755	0.570	4	114.9532	1.141	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(OH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(OH){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(H)2{1|O<1>,3|C<3>}	C(C[5]C[5]2O)(CHHO)(H)2	116.4640	0.000	1	116.4640	0.000	1	116.4640	0.000	1	114.9532	1.141	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(OH)	C[5](C[5,5]C[3,5]C[5,6]O[5])(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(CH3)(OC)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(OH){2|C<4>}	C[5](C[5,5]C[3,5]C[5,6]O[5])(C[5]C[5]CO)(H)2{1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2O)(CH3)(OC)(H)	113.6910	0.000	1	113.6910	0.000	1	113.6910	0.000	1	113.3160	0.281	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC)	C[5](C[5]C[5]HH)(C[5]N[5]CO)(H)2	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CO)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	112.9410	0.000	1	112.9410	0.000	1	112.9410	0.000	1	113.3160	0.281	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(NCH)(H)	113.1440	0.000	1	113.1440	0.000	1	113.1440	0.000	1	113.1440	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:3:2:	C[5]-4:S[5]-3:C-4:S-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC)	C[5](C[5]C[5]HH)(C[5]S[5]CS)(H)2	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CS)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	117.8560	0.000	1	117.8560	0.000	1	117.8560	0.000	1	117.8560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH){3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2O)(CCHH)(CH3)(H)	111.4370	0.000	1	111.4370	0.000	1	111.4370	0.000	1	111.4370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CC)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CC){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2C)(H)3	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	113.2188	2.863	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]O)(CH3)(OH)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]HO)(C[5]O[5]O)(CH3)(OH){1|C<4>,1|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CO)(OH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	111.3860	0.010	2	111.3860	0.000	2	111.3860	0.000	2	113.2188	2.863	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)(C[5]N[5]O)(CH3)(OH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6]HO)(C[5]N[5]O)(CH3)(OH){1|H<1>,2|C<4>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CO)(OH)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(C[5]C[5]2O)(H)3	113.5370	0.000	1	113.5370	0.000	1	113.5370	0.000	1	113.2188	2.863	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2O)(H)3	114.5690	1.294	3	114.5690	1.673	3	114.5690	1.673	3	113.2188	2.863	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(OH)	C[5](C[5]C[5]HO)(C[5]N[5]CO)(OC)(H)	C(C[5]C[5]N[5]O)(F)3	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(OH){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]CO)(OC)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]O)(F)3	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	113.2188	2.863	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CHHO)(OC)	C[5](C[5]C[5]CO)(C[5]N[5]CO)(OC)(H)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]O)(CHHO)(OC){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]N[5]CO)(OC)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2O)(OC)(H)2	111.1670	0.000	1	111.1670	0.000	1	111.1670	0.000	1	111.1670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH)	C[5](C[5,5]C[5]2O[5])(C[5]N[5]CO)(OH)(H)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5,5]C[5]2O[5])(C[5]N[5]CO)(OH)(H){1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	115.0300	0.000	1	115.0300	0.000	1	115.0300	0.000	1	115.0300	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]N)(CH3)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]N)(CH3)(CN){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H){1|C<3>,1|N<3>}	C(C[5]C[5]2C)(H)3	113.3775	0.742	2	113.3775	0.550	2	113.3775	0.550	2	113.9986	0.998	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(CHO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CH3)(OH){4|C<4>}	C[5](C[5,6]C[5,6]C[6,6]C)(C[5]C[5]CO)(CHO)(H){1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]2O)(H)3	113.7570	0.150	2	113.7570	0.022	2	113.7570	0.022	2	113.9986	0.998	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.8060	0.027	2	113.8060	0.001	2	114.5737	1.768	3	113.9986	0.998	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2O)(H)3	116.1090	0.000	1	116.1090	0.000	1	114.5737	1.768	3	113.9986	0.998	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[6]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(OH)	C[5](C[6]C[5,6]C[6]O)(C[5]C[5]CO)(C[5]C[5]H)(H)	C(C[5]C[5]2O)(CC[5]CO)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(OH){1|H<1>,1|O<2>,3|C<4>}	C[5](C[6]C[5,6]C[6]O)(C[5]C[5]CO)(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]2O)(CC[5]CO)(H)2	114.3430	0.000	1	114.3430	0.000	1	114.3430	0.000	1	114.3430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:3:4:	4:4:4:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]O)(CH3)	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]O)(CH3){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCHH)(CH3)(H)	121.1560	0.000	1	121.1560	0.000	1	121.1560	0.000	1	121.1560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2O)(H)3	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2O)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2O)(OH)(H)2	116.3195	0.330	2	116.3195	0.109	2	116.6083	0.305	3	116.6083	0.305	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C(C[5]C[5]2O)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2O)(OH)(H)2	117.1860	0.000	1	117.1860	0.000	1	116.6083	0.305	3	116.6083	0.305	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:N[5]-2:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5])	C[5](C[5]C[5]N[5]C)(C[5]C[5]HH)2(H)	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]2H)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]HH)2(H){1|C<3>,1|O<2>,2|H<1>,2|O<1>}	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	110.4400	0.000	1	110.4400	0.000	1	110.4400	0.000	1	115.1515	16.460	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH){2|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2O)(CCC)(H)2	118.4710	1.195	2	118.4710	1.428	2	116.7220	9.891	3	115.1515	16.460	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2O)(CCO)(H)2	113.2240	0.000	1	113.2240	0.000	1	116.7220	9.891	3	115.1515	16.460	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C(C[5]C[5]2O)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2O)(CH3)(H)2	114.6655	2.411	2	114.6655	5.811	2	115.1537	3.620	3	115.9132	2.170	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2O)(CCCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]2O)(CCCO)(H)2	116.1300	0.000	1	116.1300	0.000	1	115.1537	3.620	3	115.9132	2.170	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi){2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	116.3600	0.000	1	116.3600	0.000	1	116.3600	0.000	1	115.9132	2.170	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2O)(C[6]C[6]2O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH){2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]2O)(C[6]C[6]2O)(H)2	116.8290	0.055	2	116.8290	0.003	2	116.8290	0.003	2	115.9132	2.170	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(OH)(H)	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	114.4060	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C(C[5]C[5]2O)(H)3	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:3:	4:1:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO){1|O<1>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.0450	0.000	1	113.0450	0.000	1	113.0450	0.000	1	113.0450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:2:	4:4:4:3:	4:4:1:1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO){1|C<3>,1|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	114.3420	0.000	1	114.3420	0.000	1	114.3420	0.000	1	114.3420	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:N-3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CN)(H)	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CN)(H){1|Br<1>,1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	110.3490	0.000	1	110.3490	0.000	1	110.3490	0.000	1	110.3490	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	117.9170	0.000	1	117.9170	0.000	1	117.9170	0.000	1	117.9170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(F)3	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	111.5563	1.223	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO)	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2{3|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2780	0.000	1	112.2780	0.000	1	111.2805	1.990	2	111.5563	1.223	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC)	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.2830	0.000	1	110.2830	0.000	1	111.2805	1.990	2	111.5563	1.223	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	115.0250	0.000	1	115.0250	0.000	1	115.0250	0.000	1	115.0250	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:F-1:F-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCFF)(F)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(CCFF)(F)2	110.2970	1.843	2	110.2970	3.396	2	110.2970	3.396	2	112.0630	11.054	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(CCHH)(H)2	115.5950	0.000	1	115.5950	0.000	1	115.5950	0.000	1	112.0630	11.054	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(CCHH)(CH3)(H)	115.6320	0.000	1	115.6320	0.000	1	115.6320	0.000	1	115.6320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:2:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(O[5]C[5])(CH3)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO){1|S<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(O[5]C[5])(CH3){1|S<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(H)3	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	113.2680	0.000	2	113.2680	0.000	2	113.2680	0.000	2	112.4213	0.647	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]O[5]C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]O[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	112.1390	0.724	6	112.1390	0.524	6	112.1390	0.524	6	112.4213	0.647	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.9930	0.000	1	110.9930	0.000	1	111.4750	0.465	2	111.4750	0.465	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO){6|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.9570	0.000	1	111.9570	0.000	1	111.4750	0.465	2	111.4750	0.465	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO){1|C<4>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	112.8645	0.954	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	113.5550	0.000	1	113.5550	0.000	1	113.5550	0.000	1	112.8645	0.954	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:3:3:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO){1|S<4>,2|C<3>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	113.5785	0.120	2	113.7960	0.149	3	113.7960	0.149	3	113.7960	0.149	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	114.2310	0.000	1	113.7960	0.149	3	113.7960	0.149	3	113.7960	0.149	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5a]C[5]H)(C[5]N[5]H)(CH3)(NOO)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CN)(C[5]N[5]CH)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5a]C[5]H)(C[5]N[5]H)(CH3)(NOO){1|H<1>,3|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CN)(C[5]N[5]CH)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5]2N)(H)3	117.5650	0.000	1	117.5650	0.000	1	117.5650	0.000	1	116.7128	5.927	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]CC)(H){3|C<3>,4|H<1>}	C(C[5]C[5]N[5]C)(H)3	114.9120	0.000	1	114.9120	0.000	1	114.1705	1.100	2	116.7128	5.927	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CC)(H){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.4290	0.000	1	113.4290	0.000	1	114.1705	1.100	2	116.7128	5.927	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(CF3)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO){1|H<1>,2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(CF3)(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	118.8290	0.000	2	118.8290	0.000	2	118.8290	0.000	2	116.7128	5.927	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(CCCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO){1|C<3>,1|N<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2C)(CCH)(H)2	110.6710	0.000	1	110.6710	0.000	1	110.6710	0.000	1	113.1263	5.331	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H)	C(C[5]C[5]2C)(NHH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2C)(NHH)(H)2	113.4540	0.000	1	113.4540	0.000	1	113.4540	0.000	1	113.1263	5.331	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	3:4:4:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	115.2540	0.000	1	115.2540	0.000	1	115.2540	0.000	1	113.1263	5.331	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO){1|C<4>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]C)(H)3	112.1995	0.070	2	112.1995	0.005	2	111.7130	0.712	3	111.7130	0.712	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO){1|C<4>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Si<4>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.7400	0.000	1	110.7400	0.000	1	111.7130	0.712	3	111.7130	0.712	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO)	C[5](C[5]N[5]CC)(O[5]S[5])(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO){2|O<1>}	C[5](C[5]N[5]CC)(O[5]S[5])(H)2{1|H<1>,2|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	111.1365	0.499	2	111.1365	0.249	2	111.1365	0.249	2	111.1365	0.249	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:2:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	117.6140	0.000	1	117.6140	0.000	1	117.6140	0.000	1	117.6140	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO)	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO){1|C<3>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	112.9070	0.000	1	112.9070	0.000	1	112.9070	0.000	1	112.9070	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN)	C[5](C[5]N[5]CN)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]N)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN){1|C<4>}	C[5](C[5]N[5]CN)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5]N)(H)3	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5]C[5]2C)(CC)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO){1|C<3>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5]C[5]2C)(CC)(H)2	114.7430	0.000	1	114.7430	0.000	1	114.7430	0.000	1	114.7430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	111.2450	0.000	1	111.2450	0.000	1	111.2450	0.000	1	112.7680	4.639	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO)	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO){1|C<3>}	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2{1|H<1>}	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	112.7680	4.639	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CC[6a]HH)(H)2	111.4950	0.000	1	111.4950	0.000	1	111.4950	0.000	1	111.4950	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CN)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CN)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5]2N)(H)3	113.4570	0.000	1	113.4570	0.000	1	113.4570	0.000	1	111.7540	5.800	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO)	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(F)3	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO){1|H<1>,5|C<3>}	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]N[5]CC)(H){2|O<1>,4|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(F)3	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	111.7540	5.800	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(SC[6a])(H)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO){1|C<2>,4|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|O<1>,2|H<1>,5|C<3>}	C(C[5]C[5]2C)(SC[6a])(H)2	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(H)	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(CH3)2(H)	114.9410	0.000	1	114.9410	0.000	1	114.9410	0.000	1	114.9410	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:2:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO)	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH)	C(C[5]C[5]N[5]C)(OC)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(OC)(H)2	112.3080	0.000	1	112.3080	0.000	1	112.3080	0.000	1	112.3080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.2530	1.148	2	114.1690	0.591	4	114.1690	0.591	4	114.1690	0.591	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.5470	0.000	1	114.1690	0.591	4	114.1690	0.591	4	114.1690	0.591	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	113.6230	0.000	1	114.1690	0.591	4	114.1690	0.591	4	114.1690	0.591	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:3:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	117.2310	0.000	1	117.2310	0.000	1	117.2310	0.000	1	117.2310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[3,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO)	C[5](C[3,5]C[3,5]C[3,6]H)(C[5]C[5]CC)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3,6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	112.7472	1.590	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[5]CN)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,1|H<1>,1|S<2>}	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[5]CN)(H)2{1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	114.3700	0.000	1	114.3700	0.000	1	114.3700	0.000	1	112.7472	1.590	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CC)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CC)(H)2{1|C<3>,1|O<2>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	111.0520	0.000	1	111.0520	0.000	1	111.0520	0.000	1	112.7472	1.590	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	112.4845	0.013	2	112.4845	0.000	2	113.0153	0.845	3	112.7472	1.590	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	114.0770	0.000	1	114.0770	0.000	1	113.0153	0.845	3	112.7472	1.590	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-2:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	115.2010	0.000	1	115.2010	0.000	1	115.2010	0.000	1	115.6905	0.479	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	115.6905	0.479	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	115.2260	0.000	1	115.2260	0.000	1	115.7398	0.349	4	115.7398	0.349	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	116.1970	0.451	2	116.1970	0.204	2	115.7398	0.349	4	115.7398	0.349	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO)	C[5](C[5]C[5]CC)(C[5]O[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO){2|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	115.3390	0.000	1	115.3390	0.000	1	115.7398	0.349	4	115.7398	0.349	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	111.8370	0.000	1	111.8370	0.000	1	111.8370	0.000	1	114.3493	9.089	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	113.2790	0.000	1	113.2790	0.000	1	113.2790	0.000	1	114.3493	9.089	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	118.9310	0.000	1	118.9310	0.000	1	114.5881	9.794	15	114.3493	9.089	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	114.2355	3.082	12	114.2355	9.497	12	114.5881	9.794	15	114.3493	9.089	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO)	C[5](C[5]C[5]CC)(C[5]O[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO){2|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	112.0540	0.000	1	112.0540	0.000	1	114.5881	9.794	15	114.3493	9.089	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]O[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO){2|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]HH)(H)2{1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	117.0110	0.000	1	117.0110	0.000	1	114.5881	9.794	15	114.3493	9.089	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(F)3	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.1820	0.000	1	110.1820	0.000	1	113.0092	7.096	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CCO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)2(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	115.0050	0.000	1	115.0050	0.000	1	113.0092	7.096	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CHN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CHN){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	115.5365	0.835	2	115.5365	0.697	2	113.0092	7.096	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO){1|Cl<1>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|Cl<1>,1|C<4>,1|O<1>}	C(C[5]C[5]2C)(H)3	111.6440	0.000	1	111.6440	0.000	1	113.0092	7.096	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)(CCN)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)(CCN){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cr<6>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.1510	0.000	1	110.1510	0.000	1	113.0092	7.096	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.2090	0.000	1	112.2090	0.000	1	111.5988	3.898	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	C[5](C[5]C[5]CS)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5]C[5]CS)(C[5]N[5]CC)(H)2{3|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.8750	0.000	1	110.8750	0.000	1	111.5988	3.898	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.8440	0.000	1	110.8440	0.000	1	111.5988	3.898	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO){3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	115.1800	0.000	1	115.1800	0.000	1	111.5988	3.898	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]C)(H)3	109.3710	0.000	1	109.3710	0.000	1	111.5988	3.898	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]N[5]C)(H)3	111.1140	0.000	1	111.1140	0.000	1	111.5988	3.898	6	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	C(C[5]C[5]N[5]N)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]N)(H)3	112.0725	0.612	2	112.0725	0.374	2	112.0725	0.374	2	112.1764	4.520	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CN)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(CN)(H)2	115.6700	0.000	1	115.6700	0.000	1	115.6700	0.000	1	115.6700	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS){1|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,3|C<4>}	C(C[5]C[5]2C)(CCH)(H)2	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2C)(CCC)(H)2	112.9810	0.000	1	112.9810	0.000	1	112.9810	0.000	1	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(CHO)(H)2	113.6620	0.000	1	113.6620	0.000	1	112.7250	1.756	2	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(CCH)(H)2	111.7880	0.000	1	111.7880	0.000	1	112.7250	1.756	2	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<2>,1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	109.4850	0.000	1	109.4850	0.000	1	110.9785	4.461	2	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	112.4720	0.000	1	112.4720	0.000	1	110.9785	4.461	2	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	C(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)2	112.5116	0.887	9	112.5116	0.786	9	112.5116	0.786	9	112.5101	1.581	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:3:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCH)(NCH)(H)	116.1100	0.000	2	116.1100	0.000	2	116.1100	0.000	2	114.2714	6.182	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	116.0410	0.000	1	116.0410	0.000	1	113.0457	6.729	3	114.2714	6.182	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	111.5270	0.000	1	111.5480	0.001	2	113.0457	6.729	3	114.2714	6.182	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{3|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	111.5690	0.000	1	111.5480	0.001	2	113.0457	6.729	3	114.2714	6.182	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(H)2{1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5]2C)(CCHH)(H)2	114.7495	0.708	2	114.7495	0.501	2	114.7495	0.501	2	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	112.5885	0.081	2	112.5885	0.007	2	113.1860	0.617	5	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5]2C)(CCHH)(H)2	113.1350	0.000	1	113.1350	0.000	1	113.1860	0.617	5	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(H)2{1|N<3>,1|O<1>,2|C<4>,5|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	113.8090	0.984	2	113.8090	0.969	2	113.1860	0.617	5	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	112.8425	0.004	2	112.8425	0.000	2	113.8450	1.579	13	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C[5](C[5]C[5]CC)2(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CHHN)(H)2	113.2590	0.000	1	112.9250	0.084	3	113.8450	1.579	13	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)2(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CHHN)(H)2	112.7580	0.030	2	112.9250	0.084	3	113.8450	1.579	13	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	114.4155	1.487	6	114.4155	2.211	6	113.8450	1.579	13	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	114.9150	0.000	1	114.9150	0.000	1	113.8450	1.579	13	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(CCHH)(H)2	114.1170	0.000	1	114.1170	0.000	1	113.8450	1.579	13	113.7707	1.348	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	111.3820	0.000	1	111.3820	0.000	1	111.3820	0.000	1	111.3820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	113.2260	0.000	1	113.2260	0.000	1	113.2260	0.000	1	113.2260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	115.5940	0.000	1	115.5940	0.000	1	115.5940	0.000	1	113.8255	6.255	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	C(C[5]C[5]N[5]N)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]N)(CCHH)(CH3)(H)	112.0570	0.000	1	112.0570	0.000	1	112.0570	0.000	1	113.8255	6.255	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO){3|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OH)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	114.2290	0.000	1	114.2290	0.000	1	114.2290	0.000	1	114.2290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(OH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]2C)(H)3	114.3260	0.000	1	114.3260	0.000	1	113.2590	2.277	2	111.4820	5.553	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CCH)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CCH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2C)(H)3	112.1920	0.000	1	112.1920	0.000	1	113.2590	2.277	2	111.4820	5.553	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH)	C[5](C[5]C[5]HO)(C[5]N[5]CN)(OC)(H)	C(C[5]C[5]N[5]N)(F)3	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]CN)(OC)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]N)(F)3	109.7050	1.324	2	109.7050	1.752	2	109.7050	1.752	2	111.4820	5.553	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]N[5]C)(CCC)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(CCC)(H)2	111.9750	0.000	1	111.9750	0.000	1	112.4850	0.520	2	112.4850	0.520	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]C)(CCH)(H)2	112.9950	0.000	1	112.9950	0.000	1	112.4850	0.520	2	112.4850	0.520	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH)	C[5](C[5]C[5]CN)(C[5]S[5]HH)(OH)(H)	C(C[5]C[5]2N)(CCCH)(H)2	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH){2|H<1>}	C[5](C[5]C[5]CN)(C[5]S[5]HH)(OH)(H){1|O<1>}	C(C[5]C[5]2N)(CCCH)(H)2	109.7295	1.620	2	109.7295	2.624	2	109.7295	2.624	2	111.9733	7.604	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(OH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	114.0610	0.000	1	114.0610	0.000	1	114.2170	0.049	2	111.9733	7.604	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	114.3730	0.000	1	114.3730	0.000	1	114.2170	0.049	2	111.9733	7.604	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(OH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	110.1900	0.000	2	110.1900	0.000	2	110.1900	0.000	2	110.1900	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:2:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-2:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CN)2	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CN)2{2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(COO)(H)2	110.5618	0.631	4	110.5618	0.398	4	110.5618	0.398	4	110.5618	0.398	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.5900	1.312	2	111.5900	1.722	2	111.2983	1.116	3	111.2983	1.116	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|S<4>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.7150	0.000	1	110.7150	0.000	1	111.2983	1.116	3	111.2983	1.116	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCO)(H)2	115.0825	0.340	2	115.0825	0.116	2	115.0825	0.116	2	112.2812	10.501	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	109.4800	0.000	2	109.4800	0.000	2	109.4800	0.000	2	112.2812	10.501	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN)	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(COO)(H)2	113.3280	0.000	1	113.3280	0.000	1	111.4210	2.741	3	111.4210	2.741	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:3:2:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN)	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(COO)(H)2	110.4675	0.163	2	110.4675	0.027	2	111.4210	2.741	3	111.4210	2.741	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:2:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH)	C(C[5]C[5]N[5]C)(OSi)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(OSi)(H)2	113.2430	0.000	1	113.2430	0.000	1	113.3367	0.834	3	113.3367	0.834	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:2:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH)	C(C[5]C[5]N[5]C)(OC)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(OC)(H)2	112.4740	0.000	1	112.4740	0.000	1	113.3367	0.834	3	113.3367	0.834	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:2:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH)	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	114.2930	0.000	1	114.2930	0.000	1	113.3367	0.834	3	113.3367	0.834	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:2:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(CCCH)(H)2	113.2470	0.000	1	113.2470	0.000	1	113.2470	0.000	1	113.2470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:2:	4:4:4:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH)	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	114.1705	0.385	2	114.1705	0.149	2	114.1705	0.149	2	114.1705	0.149	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:3:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO)	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CC[6a]HH)(H)2	109.3030	0.000	1	109.3030	0.000	1	109.3030	0.000	1	109.3030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:3:	4:4:4:4:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(CH3)(H)2	116.9370	0.000	1	116.9370	0.000	1	116.9370	0.000	1	116.9370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)2{1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	113.0225	2.975	2	113.0225	8.849	2	113.0225	8.849	2	113.9415	4.649	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(CH3)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(CH3)2{1|H<1>,5|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H){3|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(H)3	114.8605	1.312	2	114.8605	1.721	2	114.8605	1.721	2	113.9415	4.649	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]N)(CH3)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]N)(CH3)2{1|C<3>,1|N<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2{1|C<3>,1|H<1>,2|N<3>}	C(C[5]C[5]2C)(H)3	110.2098	1.307	6	110.2098	1.707	6	111.0584	3.014	10	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]C)(CH3)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]C)(CH3)2{1|B<4>,1|C<3>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CC)(H)2{1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	112.3312	1.611	4	112.3312	2.596	4	111.0584	3.014	10	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CNiHH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CNiHH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]2C)(H)3	109.5240	0.000	1	109.5240	0.000	1	111.5531	2.834	11	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	112.2909	1.280	8	112.2909	1.638	8	111.5531	2.834	11	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]S)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]S)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,1|S<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	109.6165	0.950	2	109.6165	0.902	2	111.5531	2.834	11	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]N[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>}	C[5](C[5]C[5]N[5])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.9477	0.581	6	111.9477	0.337	6	111.9477	0.337	6	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H)2{1|N<3>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.4232	0.752	4	110.4232	0.566	4	110.4232	0.566	4	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3)	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.4825	0.518	2	110.4825	0.269	2	110.4825	0.269	2	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Ba)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Ba)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2{1|Ba<10>,1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.1560	2.137	20	112.6611	2.299	72	112.6711	2.205	89	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Ba)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Ba)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2{1|Ba<8>,1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.8554	1.167	52	112.6611	2.299	72	112.6711	2.205	89	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Mg)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Mg)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2{1|Mg<5>,1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	113.0598	1.215	4	112.6443	2.459	9	112.6711	2.205	89	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Mg)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Mg)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2{1|Mg<6>,1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.3120	1.871	5	112.6443	2.459	9	112.6711	2.205	89	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Sr)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a]Sr)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(H)2{1|Sr<8>,1|H<1>,2|C<3>}	C(C[5]C[5]O[5]C)(H)3	112.7911	1.252	8	112.7911	1.569	8	112.6711	2.205	89	112.2930	2.549	122	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]O)(CHHO)2	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]O)(CHHO)2{2|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(OC)(H)2	113.1245	0.609	2	113.1245	0.371	2	112.6268	0.331	14	112.6268	0.331	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]O)(CHHO)2	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]N[5,5a]HH)(C[5]C[5,5a]O)(CHHO)2{2|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(OH)(H)2	112.5438	0.553	12	112.5438	0.305	12	112.6268	0.331	14	112.6268	0.331	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:1:1:	4:4:3:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3)	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(H)2{1|S<4>,2|C<3>}	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	113.9480	1.512	2	113.9480	2.286	2	113.9480	2.286	2	113.9480	2.286	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	116.2130	0.000	1	116.2130	0.000	1	116.2130	0.000	1	116.2130	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	109.0230	0.000	1	109.0230	0.000	1	109.0230	0.000	1	109.0230	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:2:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:O[5]-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]O)(C[5]C[6a]N[5])(CH3)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]N[5])(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]O[5]O)(C[5]C[6a]N[5])(CH3)2{4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]N[5])(OH){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	112.0425	1.240	2	112.0425	1.537	2	112.0425	1.537	2	112.0425	1.537	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(CH3){5|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.9170	0.297	2	113.9170	0.088	2	113.9170	0.088	2	112.6787	0.646	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-3:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5]O)(CH3)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[4,5]CH)(S[5]C[4,5]O)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,2|O<1>}	C(C[5]C[5]S[5]C)(H)3	112.4311	0.609	10	112.4311	0.371	10	112.4311	0.371	10	112.6787	0.646	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:3:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)(H)	C(C[5]C[5]N[5]C)(CNO)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(CH3){5|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)(H){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(CNO)(H)2	109.4140	0.008	2	109.4140	0.000	2	109.4140	0.000	2	109.4140	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(CN[5]HH)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(CN[5]HH)(CH3){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)(OH){3|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.0550	0.000	1	110.0550	0.000	1	110.0550	0.000	1	110.0550	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:3:2:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(CN[5]HH)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)(OH)	C(C[5]C[5]2C)(N[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(CN[5]HH)(CH3){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)(OH){3|C<3>,3|H<1>}	C(C[5]C[5]2C)(N[5]C[5]2)(H)2	115.2070	0.000	1	115.2070	0.000	1	115.2070	0.000	1	115.2070	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:3:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(CH3)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)2{1|C<4>,1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	114.0825	3.576	2	114.0825	12.787	2	114.0825	12.787	2	114.0825	12.787	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H){1|Se<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	116.8450	0.000	1	116.8450	0.000	1	116.8450	0.000	1	116.8450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:4:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H){1|Se<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	111.5220	0.000	1	111.5220	0.000	1	110.7150	1.302	2	110.7150	1.302	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:4:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H){1|Se<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	109.9080	0.000	1	109.9080	0.000	1	110.7150	1.302	2	110.7150	1.302	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]N[5]HH)(H){1|Se<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	115.6690	0.000	1	115.6690	0.000	1	115.6690	0.000	1	115.6690	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	3:4:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5,5]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]CC)(N[5]C[5,5]H)(CH3)2	C[5](N[5,5]C[5,5]O[5])(C[5]N[5]CC)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5,5]CC)(N[5]C[5,5]H)(CH3)2{1|H<1>,1|N<3>,1|O<2>}	C[5](N[5,5]C[5,5]O[5])(C[5]N[5]CC)(CH3)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.5405	0.887	12	113.5405	0.786	12	113.5405	0.786	12	113.5405	0.786	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CHHS)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]O[5]HH)(C[5]C[5]C)(CHHS)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.7080	0.000	1	109.7080	0.000	1	109.7080	0.000	1	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ag)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ag)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ag<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.0400	0.498	2	112.0400	0.248	2	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	109.7690	0.000	1	109.7690	0.000	1	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|B<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.3626	0.696	16	111.8100	1.949	37	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.0595	0.083	2	111.8100	1.949	37	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{2|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.5220	0.261	4	111.8100	1.949	37	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	111.5532	1.095	9	111.8100	1.949	37	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	111.9055	1.596	2	111.8100	1.949	37	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{2|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	110.7933	3.626	4	111.8100	1.949	37	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ce)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ce)(CH3)2{1|C<5>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ce<16>,1|C<5>}	C(C[5]C[5]N[5]C)(H)3	112.1137	0.440	8	112.1137	0.193	8	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.4108	0.759	30	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<5>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.5345	1.612	6	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<6>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.4213	0.683	6	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.6642	0.496	4	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.9595	1.456	26	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<7>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.0528	0.439	4	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.2984	0.621	8	112.1460	1.155	84	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.5927	0.645	4	111.9900	0.847	30	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Cu<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.9502	1.169	4	111.9900	0.847	30	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Cu<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.1473	0.830	12	111.9900	0.847	30	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Cu<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.9760	1.090	10	111.9900	0.847	30	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.8490	0.300	2	111.8606	0.657	104	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Fe<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.8458	0.823	90	111.8606	0.657	104	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Fe<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.9535	0.807	10	111.8606	0.657	104	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Fe<5>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.0730	1.105	2	111.8606	0.657	104	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHI)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHI)(CH3){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	111.8970	0.000	1	111.8970	0.000	1	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]H)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.6106	0.865	14	112.6490	0.778	16	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]H)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.9180	1.332	2	112.6490	0.778	16	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CHHO)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]H)(CHHO)(CH3){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	112.5290	0.000	1	112.5290	0.000	1	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Hf)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Hf)(CH3)2{1|C<5>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Hf<10>,1|C<5>}	C(C[5]C[5]N[5]C)(H)3	111.9145	0.810	4	111.9145	0.657	4	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ir<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.4065	1.962	2	111.7966	0.903	54	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ir<5>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.7500	0.742	4	111.7966	0.903	54	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ir<6>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.4500	1.037	6	111.7966	0.903	54	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ir<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2616	0.895	16	111.7966	0.903	54	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ir<7>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.6662	0.910	24	111.7966	0.903	54	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ir<8>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.1630	0.454	2	111.7966	0.903	54	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Li)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Li)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Li<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.3919	0.457	8	112.2996	0.344	10	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Li)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Li)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Li<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.9305	1.135	2	112.2996	0.344	10	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mg<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.1958	0.473	10	111.8114	0.823	52	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mg<5>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.6305	0.611	12	111.8114	0.823	52	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mg<6>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.8065	0.860	6	111.8114	0.823	52	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mg<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.5867	1.780	4	111.8114	0.823	52	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mg)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mg<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.5740	0.952	20	111.8114	0.823	52	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mn<6>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.0643	0.904	4	111.5338	1.288	6	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Mn<7>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	110.4730	0.785	2	111.5338	1.288	6	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.6530	0.350	6	111.9893	0.522	59	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.9841	0.626	16	111.9893	0.522	59	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.7890	0.453	2	111.9893	0.522	59	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<5>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.7320	0.806	10	111.9893	0.522	59	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<6>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.8034	0.622	19	111.9893	0.522	59	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<7>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.0900	1.046	6	111.9893	0.522	59	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]O)(CH3)2{2|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|O<2>,2|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.9187	1.329	25	112.9187	1.765	25	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2802	1.079	9	111.9030	0.958	55	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pd<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.4585	1.471	8	111.9030	0.958	55	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.8602	0.844	32	111.9030	0.958	55	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pd<5>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.9905	0.135	2	111.9030	0.958	55	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pd<7>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.2415	0.765	4	111.9030	0.958	55	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pt)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Pt)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pt<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2965	1.479	2	112.2965	2.186	2	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Re)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Re)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Re<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	110.8539	1.075	10	110.8539	1.156	10	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Rh<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.5557	1.178	10	111.6654	0.983	20	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Rh<6>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	111.6163	1.003	6	111.6654	0.983	20	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Rh<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.0132	0.418	4	111.6654	0.983	20	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ru<7>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.0317	0.428	3	111.0583	0.857	15	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ru<5>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.4535	0.255	2	111.0583	0.857	15	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ru<6>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	110.5680	1.329	4	111.0583	0.857	15	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ru<7>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	110.7005	0.544	4	111.0583	0.857	15	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CH3)2{1|N<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ru<10>,1|N<3>}	C(C[5]C[5]N[5]C)(H)3	112.3995	0.026	2	111.0583	0.857	15	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]C)(H)3	111.0980	0.000	1	111.0980	0.000	1	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Sn)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Sn)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Sn<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.7776	0.939	10	111.7776	0.881	10	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Ti)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Ti)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ti<9>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.2675	1.097	2	111.2675	1.203	2	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]V)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]V)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>,1|V<5>}	C(C[5]C[5]N[5]C)(H)3	111.5215	0.325	4	111.5215	0.106	4	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)2{1|B<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Zn<4>,1|B<4>}	C(C[5]C[5]N[5]C)(H)3	112.5017	0.610	69	112.4303	0.493	93	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Zn<3>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2155	0.258	2	112.4303	0.493	93	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Zn<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2261	0.941	22	112.4303	0.493	93	111.9970	0.979	706	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(CClHH)(CH3)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C(C[5]C[5]N[5]C)(Cl)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]H)(CClHH)(CH3){1|C<3>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(Cl)(H)2	114.6285	1.500	2	114.6285	2.249	2	114.6285	2.249	2	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(CClHH)(CH3)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]S[5]HH)(N[5]C[5]H)(CClHH)(CH3){1|C<3>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.1415	1.365	2	111.1415	1.864	2	111.1415	1.864	2	111.9988	1.006	711	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OC)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(H)2	112.8145	3.376	2	112.8145	11.400	2	112.2529	2.483	8	112.2529	2.483	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CHHO)2{1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Cu<5>,1|C<3>}	C(C[5]C[5]N[5]C)(OH)(H)2	111.9695	1.286	4	111.9695	1.653	4	112.2529	2.483	8	112.2529	2.483	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHH)(CHHO)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHH)(CHHO){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	112.4420	0.000	1	112.4420	0.000	1	112.2529	2.483	8	112.2529	2.483	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CHHO)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CHHO)(CH3){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	112.0740	0.000	1	112.0740	0.000	1	112.2529	2.483	8	112.2529	2.483	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)2{1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Pd<5>,1|C<4>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	109.3415	5.481	2	109.3415	30.039	2	109.3415	30.039	2	109.3415	30.039	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:3:3:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]2H)(CCHH)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]2H)(CCHH){1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Rh<5>,1|C<4>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)2(H)	115.1450	0.000	1	115.1450	0.000	1	115.1450	0.000	1	115.1450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]O[5]HH)(C[5]C[5]C)(CHHS)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CHHS)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(SC[6a]OO)(H)2	110.3660	0.000	1	110.3660	0.000	1	110.3660	0.000	1	111.7292	7.233	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	112.2250	0.000	1	112.2250	0.000	1	112.2250	0.000	1	111.7292	7.233	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(CCHH)(H)2	110.2570	0.000	1	110.2570	0.000	1	113.1597	8.099	3	111.7292	7.233	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHH)(CHHO)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHH)(CHHO){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(CH3)(H)2	113.2770	0.000	1	113.2770	0.000	1	113.1597	8.099	3	111.7292	7.233	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]2H)(CCHH)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(CRhCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]2H)(CCHH){1|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Rh<5>,1|C<4>}	C(C[5]C[5]N[5]C)(CRhCH)(H)2	115.9450	0.000	1	115.9450	0.000	1	113.1597	8.099	3	111.7292	7.233	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHI)(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(CH3)(H)(I)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHI)(CH3){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(CH3)(H)(I)	108.3050	0.000	1	108.3050	0.000	1	108.3050	0.000	1	111.7292	7.233	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CO)(C[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]O[5]CO)(C[5]C[5]O)(CH3)2{1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	113.1105	3.091	2	113.1105	9.553	2	113.1105	9.553	2	113.1105	9.553	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	115.0712	1.439	14	114.7597	1.605	30	114.7597	1.605	30	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.4666	1.062	12	114.7597	1.605	30	114.7597	1.605	30	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|C<4>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.1575	1.592	2	114.7597	1.605	30	114.7597	1.605	30	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>}	C[5](C[5]N[5]CC)(N[5]C[5])(CH3)2{1|N<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.9405	1.227	2	114.7597	1.605	30	114.7597	1.605	30	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2{1|C<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<5>,1|C<3>}	C(C[5]C[5]O[5]C)(H)3	114.4600	1.318	2	114.1227	2.005	4	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Co)(CH3)2{2|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Co<6>,2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.7855	1.955	2	114.1227	2.005	4	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Cu)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Cu)(CH3)2{2|O<2>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Cu<4>,2|O<2>}	C(C[5]C[5]O[5]C)(H)3	113.1570	1.496	2	113.1570	2.239	2	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Li)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Li)(CH3)2{1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Li<5>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.9095	1.486	2	114.9095	2.207	2	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<4>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	113.7035	0.093	2	113.2211	2.103	8	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{1|H<1>,1|N<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<5>,1|H<1>,1|N<3>}	C(C[5]C[5]O[5]C)(H)3	113.2850	2.434	2	113.2211	2.103	8	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{1|O<2>,1|O<3>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<5>,1|O<2>,1|O<3>}	C(C[5]C[5]O[5]C)(H)3	113.8595	1.971	2	113.2211	2.103	8	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Mg)(CH3)2{2|H<1>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Mg<6>,2|H<1>}	C(C[5]C[5]O[5]C)(H)3	112.0365	0.902	2	113.2211	2.103	8	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:O[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]CC)(O[5]B[5]Ru)(CH3)2	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]O[5]CC)(O[5]B[5]Ru)(CH3)2{1|C<4>}	C[5](C[5]O[5]CC)(O[5]B[5])(CH3)2{1|Ru<8>,1|C<4>}	C(C[5]C[5]O[5]C)(H)3	114.4137	1.037	4	114.4137	1.076	4	113.8024	1.911	20	114.3768	1.915	50	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,5]C[6a]C)(C[5]O[5]O)(H)2	C(C[5]C[5,5]C[6a]C[5])(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a]C)(C[5]O[5]O)(H)2{4|C<3>}	C(C[5]C[5,5]C[6a]C[5])(H)3	107.2090	0.000	1	107.2090	0.000	1	107.2090	0.000	1	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(CH3)	C[5](C[5]C[5,5]C[6a]C)(N[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[6a]C[5])(H)3	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(C[5]N[5]HH)(CH3){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a]C)(N[5]C[5,5]C)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5,5]C[6a]C[5])(H)3	108.5900	0.000	1	108.5900	0.000	1	108.5900	0.000	1	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]2C)(H)3	111.2683	1.031	14	111.6065	2.170	28	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<4>}	C(C[5]C[5]2C)(H)3	112.3315	3.512	2	111.6065	2.170	28	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Co<4>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Co<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.7420	2.181	2	111.6065	2.170	28	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Cu<4>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.0410	1.355	2	111.6065	2.170	28	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Pd<4>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Pd<4>,1|C<4>}	C(C[5]C[5]2C)(H)3	112.2180	3.195	2	111.6065	2.170	28	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|Zn<4>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|Zn<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.7600	1.529	6	111.6065	2.170	28	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.4375	3.514	2	112.4375	12.345	2	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.6270	0.869	4	112.6568	0.762	8	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2{1|N<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]O)(H)2{1|N<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.6865	1.010	4	112.6568	0.762	8	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)2{1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(H)2{1|S<2>}	C(C[5]C[5]2C)(H)3	111.5615	0.302	4	111.5615	0.091	4	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)2{1|C<3>}	C[5](C[5]C[5]CC)(C[5]O[5]C)(H)2{1|O<1>}	C(C[5]C[5]2C)(H)3	112.5685	2.321	6	112.5685	5.386	6	111.9326	2.429	48	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.5930	0.000	1	109.3970	0.917	9	109.5927	0.971	11	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.2475	0.905	8	109.3970	0.917	9	109.5927	0.971	11	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHO)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHO)(CH3){1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	110.9610	0.000	1	110.9610	0.000	1	109.5927	0.971	11	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHS)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHS)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.9860	0.000	1	109.9860	0.000	1	109.5927	0.971	11	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(H)2{4|C<3>}	C(C[5]C[6a]C[5]2)(H)3	109.1360	0.000	1	109.1360	0.000	1	109.1360	0.000	1	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)2	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.4370	0.065	2	111.4370	0.004	2	111.8393	2.562	12	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)2	C[5](C[5]N[5]CC)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.2058	1.883	4	112.2058	3.545	4	111.8393	2.562	12	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CH3)2	C[5](C[5]N[5]CC)(C[5]N[5]O)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]H)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]N[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.9815	2.273	4	111.9815	5.166	4	111.8393	2.562	12	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)2	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)2{1|C<4>}	C[5](C[5]N[5]CC)(C[5]N[5]C)(H)2{1|S<4>}	C(C[5]C[5]N[5]C)(H)3	111.2245	0.586	2	111.2245	0.344	2	111.8393	2.562	12	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-1:C-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.0450	1.711	2	114.0450	2.928	2	114.0450	2.928	2	111.4919	3.343	76	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHO)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHO)(CH3){1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(OH)(H)2	110.1930	0.000	1	110.1930	0.000	1	110.1930	0.000	1	110.1930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCC)(H)2	111.4500	0.000	1	111.4500	0.000	1	110.4713	0.911	7	110.4713	0.911	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(COO)(H)2	111.1200	0.000	1	111.1200	0.000	1	110.4713	0.911	7	110.4713	0.911	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	110.1458	0.943	5	110.1458	0.889	5	110.4713	0.911	7	110.4713	0.911	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(CCFF)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCFF)(H)2	112.5486	0.764	7	112.5486	0.584	7	112.0987	1.023	12	111.9120	1.390	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(CC3)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CC3)(H)2	112.5495	0.138	2	112.5495	0.019	2	112.0987	1.023	12	111.9120	1.390	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	110.7483	0.464	3	110.7483	0.215	3	112.0987	1.023	12	111.9120	1.390	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHS)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CHHS)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(SC[6a]OO)(H)2	109.6720	0.000	1	109.6720	0.000	1	109.6720	0.000	1	111.9120	1.390	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CH3)2	C[5](C[5]N[5]CC)(C[5]C[5]2)(OC)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HO)(N[5]C[5]C)(CH3)2{2|C<3>}	C[5](C[5]N[5]CC)(C[5]C[5]2)(OC)(H){1|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.2475	1.699	2	112.2475	2.887	2	112.2475	2.887	2	112.2475	2.887	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:2:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]C)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(OC)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]C)(CCHH)2{1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(OC)(H){1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.6325	1.464	2	112.6325	2.145	2	112.6325	2.145	2	112.6325	2.145	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(N[5]C[5]2)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>,4|C<3>}	C(C[5]C[6a]C[5]2)(H)3	108.7890	0.000	1	108.7890	0.000	1	108.7890	0.000	1	109.0892	0.647	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){4|H<1>,5|C<3>}	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){5|C<3>,5|H<1>}	C(C[5]C[6a]C[5]2)(H)3	109.1893	0.954	3	109.1893	0.911	3	109.1893	0.911	3	109.0892	0.647	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)(OH){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.1500	5.272	2	112.1500	27.796	2	112.1500	27.796	2	111.7633	14.347	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:3:2:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)2(O[5]C[5])	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)2(O[5]C[5]){1|O<1>,6|C<3>,6|H<1>}	C(C[5]C[6a]C[5]2)(H)3	110.9900	0.000	1	110.9900	0.000	1	110.9900	0.000	1	111.7633	14.347	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	114.0260	0.000	1	115.9670	7.535	2	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	117.9080	0.000	1	115.9670	7.535	2	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	117.9940	0.000	1	117.9940	0.000	1	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.6790	0.000	1	112.6790	0.000	1	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|O<1>}	C(C[5]C[5]2C)(H)3	113.1800	0.000	1	112.8840	0.690	5	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.8100	0.940	4	112.8840	0.690	5	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.6340	0.000	1	111.6045	0.403	6	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.3986	0.431	5	111.6045	0.403	6	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|Co<5>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.6625	5.468	2	112.4036	16.190	14	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|Co<6>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.3605	4.050	12	112.4036	16.190	14	112.7691	10.022	29	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	112.9050	0.257	2	113.0943	0.180	4	113.1653	0.479	6	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	113.2835	0.575	2	113.0943	0.180	4	113.1653	0.479	6	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	113.3075	1.340	2	113.3075	1.796	2	113.1653	0.479	6	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3)	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3){1|O<2>,4|C<3>,5|H<1>}	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<2>,2|C<2>,3|H<1>,4|C<3>}	C(C[5]C[6a]C[5]2)(H)3	109.1390	0.000	1	109.1390	0.000	1	109.1390	0.000	1	112.7343	8.488	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(OH)(H)2	112.2590	0.000	1	112.2590	0.000	1	112.2590	0.000	1	112.2590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CCH)(H)2	114.2140	0.000	1	111.6855	12.787	2	107.8764	10.224	8	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>}	C(C[5]C[5]2C)(CCH)(H)2	109.1570	0.000	1	111.6855	12.787	2	107.8764	10.224	8	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]2C)(CNO)(H)2	106.1470	1.854	5	106.1470	3.437	5	107.8764	10.224	8	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C(C[5]C[5]2C)(COO)(H)2	108.9050	0.000	1	108.9050	0.000	1	107.8764	10.224	8	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2C)(CCC)(H)2	114.8050	0.000	1	114.8050	0.000	1	112.7998	4.191	4	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2C)(CCH)(H)2	111.4630	0.000	1	111.0600	0.325	2	112.7998	4.191	4	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2C)(CCH)(H)2	110.6570	0.000	1	111.0600	0.325	2	112.7998	4.191	4	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2C)(COO)(H)2	114.2740	0.000	1	114.2740	0.000	1	112.7998	4.191	4	109.5175	13.525	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:3:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2)(OC)(H)	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]2C)(H)2	110.2260	0.000	1	110.2260	0.000	1	110.2260	0.000	1	113.8034	6.402	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CCHH)(H)2	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	113.8034	6.402	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	115.1990	0.000	1	115.1990	0.000	1	115.1990	0.000	1	113.8034	6.402	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CCHH)	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CCHH){1|O<2>,4|C<3>,5|H<1>}	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<2>,2|C<2>,3|H<1>,4|C<3>}	C(C[5]C[6a]C[5]2)(CH3)(H)2	113.3330	0.819	2	113.3330	0.670	2	113.3330	0.670	2	113.8034	6.402	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	113.7720	1.235	3	113.7720	1.525	3	113.6697	1.059	4	113.6697	1.059	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	113.3630	0.000	1	113.3630	0.000	1	113.6697	1.059	4	113.6697	1.059	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.4045	0.618	4	114.3881	0.459	8	114.3881	0.459	8	114.3881	0.459	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.8010	0.168	2	114.3881	0.459	8	114.3881	0.459	8	114.3881	0.459	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	113.9425	1.141	2	114.3881	0.459	8	114.3881	0.459	8	114.3881	0.459	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Co<5>,1|N<2>}	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2{1|Co<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	113.8540	1.658	4	112.9706	4.862	16	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Fe<4>,1|N<2>}	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2{1|Fe<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.8055	2.674	4	112.9706	4.862	16	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Ni<4>,1|N<2>}	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2{1|Ni<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.6115	2.360	8	112.9706	4.862	16	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2{1|Co<5>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Co<5>,1|N<2>}	C(C[5]C[5]2C)(H)3	113.7825	1.756	4	113.9029	4.435	15	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2{1|Fe<4>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Fe<4>,1|N<2>}	C(C[5]C[5]2C)(H)3	113.7508	2.272	4	113.9029	4.435	15	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]N)(CH3)2{1|Ni<4>,1|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CH3)2{1|Ni<4>,1|N<2>}	C(C[5]C[5]2C)(H)3	114.0587	2.485	7	113.9029	4.435	15	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	114.1008	2.027	4	114.1008	4.109	4	113.4993	4.580	35	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	110.4480	0.000	1	110.4480	0.000	1	110.4480	0.000	1	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]2)(H)3	112.7080	0.000	1	112.7080	0.000	1	112.7080	0.000	1	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Co<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.6082	1.615	4	113.4408	1.633	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Co<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.1060	0.079	2	113.4408	1.633	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Cr)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Cr)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Cr<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.4991	0.830	16	112.4991	0.688	16	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Cu)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Cu)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.4985	1.686	2	113.4985	2.844	2	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	113.6773	1.809	4	113.3578	4.403	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.7190	3.314	2	113.3578	4.403	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Mn)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Mn)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Mn<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.3335	0.715	2	113.3335	0.511	2	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Ni<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.1675	0.360	2	113.5998	6.963	16	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Ni<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.6616	2.827	14	113.5998	6.963	16	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Co<5>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.6925	2.022	4	114.7385	3.188	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Co<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Co)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.8305	1.911	2	114.7385	3.188	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Cr)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Cr<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Cr)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.9671	1.474	16	114.9671	2.171	16	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Cu)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Cu<4>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Cu)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.5850	1.349	2	114.5850	1.820	2	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.4363	0.981	4	114.5863	1.461	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<3>}	C(C[5]C[5]N[5]C)(H)3	114.8865	2.037	2	114.5863	1.461	6	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Mn)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Mn<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Mn)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.8465	2.204	2	114.8465	4.858	2	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Ni<5>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.6010	0.810	2	114.6216	5.669	16	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Ni<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.6245	2.548	14	114.6216	5.669	16	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	113.3339	1.604	24	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.6125	1.527	623	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.7154	0.779	49	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.5401	0.708	50	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	115.2235	0.667	4	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.8159	1.256	36	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.7873	0.956	4	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.5730	0.572	4	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.5325	0.396	8	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pt<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pt<4>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.6642	1.039	12	114.5892	2.065	814	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Pd)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pd<4>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Pd)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.5735	0.527	4	114.5735	0.278	4	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Pt)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pt<4>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Pt)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.9245	0.223	2	114.9245	0.050	2	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Zn<5>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.9510	2.573	16	114.9711	6.114	18	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Zn<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	115.1320	2.143	2	114.9711	6.114	18	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Pd)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Pd)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pd<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.3460	0.505	4	113.3460	0.255	4	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Pt)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Pt)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pt<4>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.9865	0.202	2	112.9865	0.041	2	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Zn<5>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.5735	1.979	16	113.5429	3.478	18	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]Zn)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Zn<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)3	113.2980	0.506	2	113.5429	3.478	18	114.5059	2.380	958	114.4646	2.501	995	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	111.5310	0.000	1	111.5310	0.000	1	111.5310	0.000	1	111.5310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:3:4:1:	C[5]-4:C[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(PO3)	C[5](C[5]C[5]CP)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2P)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(PO3){4|H<1>}	C[5](C[5]C[5]CP)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2P)(H)	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>}	C(C[5]C[5,5]C[5])(C[5]C[5]2C)(H)2	111.2540	0.488	2	111.2540	0.238	2	111.2540	0.238	2	112.4583	2.013	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	113.6625	0.033	2	113.6625	0.001	2	113.6625	0.001	2	112.4583	2.013	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]HO)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	114.6570	0.000	1	114.6570	0.000	1	114.6570	0.000	1	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	114.5180	0.000	1	114.5180	0.000	1	112.3714	5.818	8	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)2{3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	110.2435	0.748	4	110.2435	0.560	4	112.3714	5.818	8	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	114.4260	0.000	1	114.4260	0.000	1	112.3714	5.818	8	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	113.3400	0.000	1	113.3400	0.000	1	112.3714	5.818	8	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(CH3)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(CH3){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	115.7130	0.000	1	115.7130	0.000	1	112.3714	5.818	8	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(PO3)	C[5](C[5]C[5]CP)(C[5]C[5]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(PO3){4|H<1>}	C[5](C[5]C[5]CP)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	114.0010	0.000	1	114.0010	0.000	1	114.0010	0.000	1	112.7629	5.230	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(PO3)	C[5](C[5]C[5]CP)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(PO3){4|H<1>}	C[5](C[5]C[5]CP)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	116.4810	0.000	1	116.4810	0.000	1	116.4810	0.000	1	116.4810	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[3,5]C[6a]C)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[6a]C[5])(H)3	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|O<2>,2|C<3>,6|H<1>}	C[5](C[5]C[3,5]C[6a]C)(C[5]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[3,5]C[6a]C[5])(H)3	106.9890	0.000	1	106.9890	0.000	1	106.9890	0.000	1	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(CH3)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(CH3)2{1|N<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.0580	0.505	2	112.0580	0.255	2	112.3767	0.343	6	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	112.3430	1.003	2	112.3430	1.005	2	112.3767	0.343	6	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(C[5]C[5]2C)(H)3	112.7290	0.059	2	112.7290	0.004	2	112.3767	0.343	6	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCHH)(CH3){1|C<3>,2|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	109.3960	0.000	1	109.3960	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.8080	0.000	1	110.3425	0.571	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.8770	0.000	1	110.3425	0.571	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)2(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.7420	0.000	1	109.7420	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>}	C(C[5]C[5]2C)(H)3	111.0267	0.803	3	110.2788	2.667	4	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	108.0350	0.000	1	110.2788	2.667	4	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HO)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>}	C(C[5]C[5]2C)(H)3	111.9840	0.000	1	111.9840	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|H<1>}	C(C[5]C[5]2C)(H)3	111.8130	0.000	1	111.8130	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.8855	0.660	2	111.8855	0.435	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.6840	0.000	1	111.6840	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	112.7013	0.577	4	112.7013	0.332	4	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Al)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Al)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.5810	1.507	4	110.9486	2.135	12	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Al)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Al)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.1324	1.505	8	110.9486	2.135	12	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]As)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]As)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|As<2>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.4567	0.362	6	110.4567	0.131	6	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]B)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]B)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<2>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.5735	0.416	2	110.2868	2.461	76	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]B)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]B)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	109.9928	1.591	60	110.2868	2.461	76	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]B)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]B)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.3633	0.892	14	110.2868	2.461	76	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Be<2>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.9780	0.866	4	111.8772	1.134	10	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Be<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.4767	0.716	6	111.8772	1.134	10	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2C)(H)3	113.2395	1.643	2	113.2395	2.698	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2	C[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]C)(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)(H)2{1|N<3>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.8785	0.699	2	111.8785	0.489	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Co)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Co)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Co<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.3918	0.669	4	111.8244	0.917	8	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Co)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Co)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Co<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.2570	0.913	4	111.8244	0.917	8	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Cr)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cr<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.5673	0.238	4	112.5673	0.057	4	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Fe)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Fe)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Fe<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.8468	0.949	12	111.6929	0.668	28	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Fe)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Fe)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Fe<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.6901	0.687	14	111.6929	0.668	28	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Fe)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Fe)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Fe<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.7895	0.312	2	111.6929	0.668	28	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ga)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Ga)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ga<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.3347	0.455	4	112.3347	0.207	4	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ge)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Ge)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ge<2>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.3650	1.191	2	111.4720	1.054	6	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ge)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Ge)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ge<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.0255	0.242	4	111.4720	1.054	6	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]H)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	113.4876	1.020	8	113.4695	0.533	16	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]H)(CH3)2{3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	113.4514	0.319	8	113.4695	0.533	16	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]H)(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.5400	0.767	2	112.5400	0.588	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]HO)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	113.1460	0.000	1	113.1460	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.5790	0.000	1	112.5790	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	112.4000	0.054	2	112.4000	0.003	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	112.6817	0.964	4	112.6817	0.929	4	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	112.6980	1.645	2	112.6980	2.705	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|P<2>}	C(C[5]C[5]2C)(H)3	110.6206	1.168	10	110.9080	1.249	24	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|P<4>}	C(C[5]C[5]2C)(H)3	111.2542	1.099	12	110.9080	1.249	24	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)2{1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|O<1>,1|P<3>}	C(C[5]C[5]2C)(H)3	110.2680	0.298	2	110.9080	1.249	24	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ru)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Ru)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ru<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.9607	1.716	10	111.9607	2.944	10	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)2{1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	111.5570	1.523	2	111.5570	2.320	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Se)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Se)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Se<1>,1|C<3>}	C(C[5]C[5]2C)(H)3	111.4230	0.997	2	111.4230	0.994	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.6195	1.240	12	110.8034	1.431	34	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.9037	1.189	22	110.8034	1.431	34	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Sn)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Sn)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Sn<3>,1|C<3>}	C(C[5]C[5]2C)(H)3	112.6555	0.531	2	112.6555	0.282	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ti)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Ti)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ti<4>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.9870	3.114	4	110.9103	4.729	8	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ti)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]Ti)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ti<5>,1|C<3>}	C(C[5]C[5]2C)(H)3	110.8335	1.150	4	110.9103	4.729	8	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]N)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]N)(CH3)2{1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(H)2{1|N<2>}	C(C[5]C[5]2C)(H)3	113.1990	0.959	2	113.1990	0.919	2	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(CH3)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(CH3){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	112.1140	0.000	1	112.1140	0.000	1	111.2479	2.359	288	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(H)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){4|H<1>,5|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(H)2{2|H<1>,5|C<3>}	C(C[5]C[6a]C[5]2)(H)3	109.0533	0.773	3	109.0533	0.597	3	109.0533	0.597	3	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]Cu)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5,5]HH)(N[5]C[5,5]Cu)(CH3)2{1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]CC)(H)2{1|Cu<2>,1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	111.4878	0.173	4	111.4878	0.030	4	111.4878	0.030	4	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	109.5596	1.194	8	111.4074	3.397	46	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.0509	1.545	30	111.4074	3.397	46	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	110.0440	1.653	2	111.4074	3.397	46	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.1157	2.178	4	111.4074	3.397	46	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|H<1>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	109.0930	0.696	2	111.4074	3.397	46	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(H)3	111.9225	0.384	2	111.9225	0.147	2	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CH3)2{1|N<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|Cu<2>,1|N<3>}	C(C[5]C[5]N[5]C)(H)3	111.8685	0.142	2	111.8685	0.020	2	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	112.7580	0.000	1	112.7580	0.000	1	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)2{1|N<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|N<3>}	C(C[5]C[5]N[5]C)(H)3	113.8465	1.935	8	113.8465	3.745	8	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CHHO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CHHO)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	113.0210	0.000	1	113.0210	0.000	1	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|P<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|O<1>,1|P<3>}	C(C[5]C[5]N[5]C)(H)3	114.1120	0.748	2	113.7308	0.396	4	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|S<4>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|O<1>,1|S<4>}	C(C[5]C[5]N[5]C)(H)3	113.3495	0.214	2	113.7308	0.396	4	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.9904	0.613	8	112.8394	0.640	10	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|O<2>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.2355	1.488	2	112.8394	0.640	10	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	113.9525	0.711	2	113.9525	0.505	2	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]HN)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5]HN)(C[5]N[5]CC)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	113.0770	0.410	2	113.0770	0.168	2	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHO)(CH3){1|C<4>,1|P<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<4>,1|O<1>,1|P<4>}	C(C[5]C[5]N[5]C)(H)3	113.2570	0.000	1	113.2570	0.000	1	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]Pd)(CH3)2{1|N<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|Pd<4>,1|N<3>}	C(C[5]C[5]N[5]C)(H)3	112.0623	2.084	10	112.0623	4.341	10	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.2980	0.000	1	110.2980	0.000	1	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]C)(CH3)2	C[5](C[5]N[5]CC)(C[5]O[5]HO)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]O[5]C)(CH3)2{1|H<1>,1|O<2>}	C[5](C[5]N[5]CC)(C[5]O[5]HO)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.7500	0.401	6	111.7500	0.161	6	112.0930	3.209	96	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5,5]HH)(N[5]C[5,5]H)(CH3)2	C[5](N[5,5]B[5,5]C[5,5]H)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5,5]HH)(N[5]C[5,5]H)(CH3)2{1|B<4>,1|C<3>,2|H<1>}	C[5](N[5,5]B[5,5]C[5,5]H)(C[5]N[5]CC)(H)2{2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]N[5]C)(H)3	111.4460	0.492	2	111.4460	0.242	2	111.4460	0.242	2	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHN)(CH3)	C[5](N[5]C[5]CuC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHN)(CH3){1|Cu<5>,1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]CuC)(C[5]N[5]CC)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.5680	0.284	2	112.5680	0.081	2	112.5680	0.081	2	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(PO3)	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2	C(C[5]C[5]N[5]P)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(PO3){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]N[5]P)(H)3	112.9620	0.000	1	112.9620	0.000	1	113.1192	0.450	4	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2	C(C[5]C[5]N[5]P)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]N[5]P)(H)3	113.4260	0.000	1	113.1717	0.659	3	113.1192	0.450	4	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2	C(C[5]C[5]N[5]P)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]P)(H)3	113.8260	0.000	1	113.1717	0.659	3	113.1192	0.450	4	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2	C(C[5]C[5]N[5]P)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CP)(H)2{1|O<2>,2|H<1>}	C(C[5]C[5]N[5]P)(H)3	112.2630	0.000	1	113.1717	0.659	3	113.1192	0.450	4	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:S[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(S[5]S[5]Ru)(CH3)2	C[5](C[5]S[5]CC)(C[5]S[5]HH)(H)2	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]C[5]HH)(S[5]S[5]Ru)(CH3)2{1|Ru<6>,2|H<1>}	C[5](C[5]S[5]CC)(C[5]S[5]HH)(H)2{2|Ru<6>}	C(C[5]C[5]S[5]C)(H)3	112.3150	0.000	1	112.3150	0.000	1	112.3150	0.000	1	111.4680	2.696	407	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(CCHH)(CHHO)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(CCHH)(CHHO){1|H<1>,2|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2C)(OC)(H)2	112.1660	0.000	1	112.1660	0.000	1	112.1660	0.000	1	112.8767	2.825	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CHHO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CHHO)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	111.6680	0.000	1	111.6680	0.000	1	113.2320	4.892	2	112.8767	2.825	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHO)(CH3){1|C<4>,1|P<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<4>,1|O<1>,1|P<4>}	C(C[5]C[5]N[5]C)(OH)(H)2	114.7960	0.000	1	114.7960	0.000	1	113.2320	4.892	2	112.8767	2.825	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)2(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCC)(H)2	111.9890	0.000	1	111.9890	0.000	1	111.9890	0.000	1	110.9480	4.360	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(C[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>}	C(C[5]C[5]2C)(C[5]C[5]2)(H)2	108.5440	0.000	1	108.5440	0.000	1	108.5440	0.000	1	110.9480	4.360	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CCC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO){1|C<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<2>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(CCC)(H)2	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	110.9480	4.360	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:3:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(C[5]C[5]2)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HO)(CH3){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>}	C(C[5]C[5]2C)(C[5]C[5]2)(OH)(H)	108.8430	0.000	1	108.8430	0.000	1	108.8430	0.000	1	110.9715	9.061	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:3:2:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	113.1000	0.000	1	113.1000	0.000	1	113.1000	0.000	1	110.9715	9.061	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(CCHH)(CHHO)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(CCHH)(CHHO){1|H<1>,2|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CC)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	115.9560	0.000	1	115.9560	0.000	1	115.9560	0.000	1	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(CC[5,5,6]HH)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>}	C(CC[5,5,6]HH)(C[5]C[5]2C)(H)2	110.4100	0.000	1	110.4100	0.000	1	110.4100	0.000	1	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF){1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>}	C(C[5]C[5]2C)(CF3)(F)2	112.5840	0.546	2	112.5840	0.298	2	112.5840	0.298	2	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCHH)(CH3){1|C<3>,2|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	113.2510	0.000	1	113.2510	0.000	1	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	111.1420	0.000	1	111.1420	0.000	1	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	110.8083	0.716	6	110.8083	0.513	6	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2{1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	111.4080	0.000	1	111.4080	0.000	1	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2{1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	112.9920	0.000	1	112.9920	0.000	1	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]B)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]B)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	110.0585	1.336	4	110.9958	2.214	8	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]B)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]B)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	111.9330	1.018	4	110.9958	2.214	8	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Be<2>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.6442	0.714	4	112.6442	0.510	4	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<2>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.7802	1.308	16	112.2775	2.742	24	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{2|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	111.2720	1.900	8	112.2775	2.742	24	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Cu)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Cu)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cu<2>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.8780	0.225	2	112.9218	0.799	4	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Cu)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Cu)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Cu<4>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.9655	1.529	2	112.9218	0.799	4	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ir)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Ir)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ir<4>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.8725	0.074	2	111.5433	3.024	4	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Ir)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Ir)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ir<6>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	110.2140	1.414	2	111.5433	3.024	4	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]Se)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Se)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Se<1>,1|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	112.0160	1.556	2	112.0160	2.420	2	111.9417	2.261	56	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	110.0440	0.000	1	110.0440	0.000	1	110.0440	0.000	1	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	114.1630	0.000	1	114.1630	0.000	1	114.1630	0.000	1	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHN)(CH3)	C[5](N[5]C[5]CuC)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(NCuCH)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]H)(CHHN)(CH3){1|Cu<5>,1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]CuC)(C[5]N[5]CC)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(NCuCH)(H)2	111.5235	0.438	2	111.5235	0.192	2	111.5235	0.192	2	111.9926	2.426	64	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(H)2	C(C[6]C[4,6]C[6]H)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(H)2{2|C<4>}	C(C[6]C[4,6]C[6]H)(C[5]C[5]2C)(OC)(H)	110.3460	0.000	1	110.3460	0.000	1	110.3460	0.000	1	110.0125	0.222	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO){1|C<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<2>,1|C<3>,1|H<1>}	C(C[5]C[5]N[5]C)(CCHH)(OH)(H)	109.6790	0.000	1	109.6790	0.000	1	109.6790	0.000	1	110.0125	0.222	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(H)2	C(C[5]C[5]2C)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(H)2{2|C<4>}	C(C[5]C[5]2C)(CH3)2(OH)	111.3890	0.000	1	111.3890	0.000	1	111.3890	0.000	1	111.3890	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	3:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]C)(CC[5a]HO)(CH3)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(OH)(H)	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5,5]HO)(C[5]C[5]C)(CC[5a]HO)(CH3){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(OH)(H){1|O<1>,4|C<4>}	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	110.2003	1.930	3	110.2003	3.724	3	110.2003	3.724	3	110.2003	3.724	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[3,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]HO)(C[5]C[3,5]O)(CH3)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OS)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[3,5]HO)(C[5]C[3,5]O)(CH3)2{1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OS)(H){1|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.5680	4.302	2	112.5680	18.508	2	112.5680	18.508	2	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]C)(CC[5a]HO)(CH3)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HO)(C[5]C[5]C)(CC[5a]HO)(CH3){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(OH)(H){1|O<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	110.6350	1.104	3	110.6350	1.220	3	110.6350	1.220	3	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)(C[5]C[5,6]H)(CH3)2	C[5](C[5,6]C[4,6]C[5,6]O)(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HO)(C[5]C[5,6]H)(CH3)2{1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,6]C[4,6]C[5,6]O)(C[5]C[5]CC)(OH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	112.0030	1.418	2	112.0030	2.012	2	112.0030	2.012	2	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]C)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>}	C(C[5]C[5]2C)(H)3	111.7495	5.112	2	111.7495	26.129	2	112.2730	6.336	11	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(CH3){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2C)(H)3	113.0080	0.000	1	113.0080	0.000	1	112.2730	6.336	11	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.1300	0.000	1	110.1300	0.000	1	112.2730	6.336	11	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.1030	0.000	1	111.1030	0.000	1	112.2730	6.336	11	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)2{1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OC)(H){1|O<1>}	C(C[5]C[5]2C)(H)3	112.8405	3.210	2	112.8405	10.301	2	112.2730	6.336	11	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)2{1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]2C)(H)3	112.8955	2.428	4	112.8955	5.895	4	112.2730	6.336	11	112.0028	5.493	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]C)(CHHO)(CH3){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2C)(OH)(H)2	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(CC[6]H)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CC[6]H)(H)2	114.9510	0.000	1	114.9510	0.000	1	114.9510	0.000	1	114.9510	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:2:	4:1:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-2:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CN)2	C(C[5]C[6a]C[5]2)(H)3	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CH3){1|O<2>,4|C<3>,5|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CN)2{3|C<3>,3|H<1>}	C(C[5]C[6a]C[5]2)(H)3	108.7080	0.000	1	108.7080	0.000	1	108.7080	0.000	1	108.7080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:2:2:	4:4:1:1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[5]-4:C-2:C-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CCHH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CN)2	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CCHH){1|O<2>,4|C<3>,5|H<1>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CN)2{3|C<3>,3|H<1>}	C(C[5]C[6a]C[5]2)(CH3)(H)2	108.0765	0.173	2	108.0765	0.030	2	108.0765	0.030	2	108.0765	0.030	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CF3)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CF3)(CH3){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|O<1>,3|C<3>}	C(C[5]C[5]2C)(F)3	110.5135	0.796	4	110.5135	0.634	4	110.5135	0.634	4	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)(H){2|C<3>}	C(C[5]C[5]2C)(H)3	109.5485	0.084	2	109.5485	0.007	2	112.7410	6.595	6	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CF3)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CF3)(CH3){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|O<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	114.3372	0.893	4	114.3372	0.798	4	112.7410	6.595	6	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	113.4015	0.922	4	113.3072	0.607	6	113.3206	0.783	10	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H){1|O<2>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	113.1185	0.612	2	113.3072	0.607	6	113.3206	0.783	10	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	113.3407	1.157	4	113.3407	1.338	4	113.3206	0.783	10	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(N[5]C[5]O)(CH3)2	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HN)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)3	112.5920	1.206	2	112.5920	1.455	2	112.5920	1.455	2	112.5859	3.148	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.8630	0.699	2	113.8630	0.488	2	113.8630	0.488	2	113.8630	0.488	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	116.3570	0.028	2	116.3570	0.001	2	116.3570	0.001	2	116.3570	0.001	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(CH3)2{1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2C)(H)3	113.3405	0.757	2	113.3405	0.574	2	113.3405	0.574	2	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	111.5300	0.000	1	112.2015	0.902	2	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	112.8730	0.000	1	112.2015	0.902	2	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.9920	0.000	1	109.9920	0.000	1	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	117.1830	0.000	1	117.1830	0.000	1	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.6320	0.000	1	112.6320	0.000	1	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.6920	0.000	1	112.6920	0.000	1	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.3690	0.000	1	113.3690	0.000	1	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.8575	0.098	2	112.8575	0.010	2	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	113.6930	0.972	2	113.6930	0.944	2	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<4>,1|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<5>,1|C<3>,1|N<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	111.7970	0.000	1	111.9957	0.188	7	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	112.0288	0.465	6	111.9957	0.188	7	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H){1|O<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	114.3540	7.112	2	114.3540	50.582	2	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	113.7875	0.586	4	113.7875	0.344	4	112.9667	4.216	24	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	118.8440	0.000	1	118.8440	0.000	1	118.8440	0.000	1	113.2120	5.028	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C(C[5]C[5]N[5]C)(OH)(H)2	112.2530	0.000	1	112.2530	0.000	1	111.1460	2.451	2	111.1460	2.451	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C(C[5]C[5]N[5]C)(OH)(H)2	110.0390	0.000	1	110.0390	0.000	1	111.1460	2.451	2	111.1460	2.451	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(CC[5]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CC[5]O)(H)2	109.4650	0.000	1	109.4650	0.000	1	111.7773	12.586	3	111.7773	12.586	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	110.0050	0.000	1	110.0050	0.000	1	111.7773	12.586	3	111.7773	12.586	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	115.8620	0.000	1	115.8620	0.000	1	111.7773	12.586	3	111.7773	12.586	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(CCHH)(H)2	109.9080	0.000	1	109.9080	0.000	1	110.7081	0.511	8	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<4>,1|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<5>,1|C<3>,1|N<3>,2|C<4>}	C(C[5]C[5]2C)(CCHH)(H)2	110.3020	0.000	1	110.8224	0.475	7	110.7081	0.511	8	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C(C[5]C[5]2C)(CCHH)(H)2	110.9092	0.712	6	110.8224	0.475	7	110.7081	0.511	8	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	109.8410	0.000	1	109.8410	0.000	1	112.7275	16.664	2	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	115.6140	0.000	1	115.6140	0.000	1	112.7275	16.664	2	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C(C[5]C[5]N[5]C)(CH3)(H)2	118.6170	0.000	1	118.6170	0.000	1	114.4194	7.288	7	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(CH3)(H)2	114.4255	3.184	2	113.7198	4.634	6	114.4194	7.288	7	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(CH3)(H)2	113.3670	1.961	4	113.7198	4.634	6	114.4194	7.288	7	112.4739	7.221	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.9640	0.000	1	112.9640	0.000	1	113.5084	5.663	5	113.5084	5.663	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.8550	2.976	2	113.8550	8.854	2	113.5084	5.663	5	113.5084	5.663	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	113.4340	3.640	2	113.4340	13.251	2	113.5084	5.663	5	113.5084	5.663	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:2:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C(C[5]C[5]N[5]C)(OC)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(H)2	114.0740	0.000	1	114.0740	0.000	1	113.4615	0.750	2	113.4615	0.750	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:2:	4:2:1:1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C(C[5]C[5]N[5]C)(OSi)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OSi)(H)2	112.8490	0.000	1	112.8490	0.000	1	113.4615	0.750	2	113.4615	0.750	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	118.7470	0.000	1	118.7470	0.000	1	118.7470	0.000	1	118.7470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3)	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	114.0916	1.637	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)2	C[5](C[5]C[5]CC)2(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)2(CH3)2{2|C<3>}	C(C[5]C[5]2C)(H)3	113.7855	0.478	4	113.7855	0.229	4	113.7855	0.229	4	114.0916	1.637	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](N[5]C[5]GdO)(C[5]N[5]CC)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Gd<15>,1|C<3>,1|O<2>}	C[5](N[5]C[5]GdO)(C[5]N[5]CC)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.6870	1.261	2	114.6870	1.591	2	114.7482	2.781	4	114.0916	1.637	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C[5](N[5]C[5]TbO)(C[5]N[5]CC)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Tb<15>,1|C<3>,1|O<2>}	C[5](N[5]C[5]TbO)(C[5]N[5]CC)(CH3)2{1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(H)3	114.8095	2.596	2	114.8095	6.738	2	114.7482	2.781	4	114.0916	1.637	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:3:4:4:	4:4:4:4:	4:2:1:1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3)	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3)	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]2C)(OC)(H)2	116.7810	0.000	1	116.7810	0.000	1	116.7810	0.000	1	116.7810	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-3:C[5]-4:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	111.9285	1.264	2	111.9285	1.597	2	111.9837	0.807	3	111.9837	0.807	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-3:C[5]-4:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(H)2{2|C<3>}	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]O[5]H)(H)2	112.0940	0.000	1	112.0940	0.000	1	111.9837	0.807	3	111.9837	0.807	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	3:4:2:1:	C[5]-4:C-4:N[5]-2:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5](C[5]N[5]HH)(CC[5a]HO)(N[5]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]N[5]HH)(CC[5a]HO)(N[5]C[5])(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]N[5]HH)(CC[6a]HO)(O[5]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]HH)(CC[6a]HO)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	4:3:3:1:	C[5]-4:C-4:N[5]-2:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5](C[5]N[5]HH)(CC[6a]HN)(N[5]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	C[5](C[5]N[5]HH)(CC[6a]HN)(N[5]C[5])(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	116.0670	0.000	1	116.0670	0.000	1	116.0670	0.000	1	116.0670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	4:3:4:1:	C[5]-4:C-4:N[5]-2:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:F-1:	C[5](C[5]N[5]HH)(CC[6a]CF)(N[5]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]N[5]HH)(CC[6a]CF)(N[5]C[5])(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	112.9610	0.139	2	112.9610	0.019	2	112.9610	0.019	2	112.9610	0.019	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:1:1:	4:3:4:2:	C[5]-4:C-4:N[5]-2:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5](C[5]N[5]HH)(CC[6a]CO)(N[5]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]N[5]HH)(CC[6a]CO)(N[5]C[5])(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:3:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(CC[6a]HH)(O[5]S[5])(H)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]C)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(CC[6a]HH)(O[5]S[5])(H){2|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]C)(H){2|C<3>,2|H<1>,2|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	116.3950	0.000	1	116.3950	0.000	1	116.3950	0.000	1	116.3950	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:4:1:	4:3:2:1:	C[5]-4:C-4:N[5]-2:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]N[5]CH)(CC[6a]HO)(N[5]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]CH)(CC[6a]HO)(N[5]C[5])(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CH3)(H){3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	113.4470	0.000	1	113.4470	0.000	1	113.4470	0.000	1	116.3700	8.271	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:4:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]CH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	118.3975	2.601	2	118.3975	6.768	2	117.3443	6.711	3	116.3700	8.271	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:4:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]O[5]CH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H){1|O<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]O[5]CH)(H){3|C<3>,3|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	115.2380	0.000	1	115.2380	0.000	1	117.3443	6.711	3	116.3700	8.271	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	3:4:4:4:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2	C(C[6a]C[6a,6a]N[6a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CH3)2{2|C<3>}	C(C[6a]C[6a,6a]N[6a])(C[5]C[5]O[5]H)(H)2	118.2175	1.462	2	118.2175	2.136	2	118.2175	2.136	2	118.2175	2.136	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H){1|C<3>,1|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	113.1800	0.817	2	113.5037	0.648	3	113.1112	1.048	4	113.1112	1.048	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	114.1510	0.000	1	113.5037	0.648	3	113.1112	1.048	4	113.1112	1.048	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H){1|C<3>,1|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>}	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	111.9340	0.000	1	111.9340	0.000	1	113.1112	1.048	4	113.1112	1.048	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	3:4:3:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	C[5](C[5]O[5]HH)(CC[5a]HN)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]HH)(CC[5a]HN)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	114.5390	0.000	1	114.5390	0.000	1	114.5390	0.000	1	114.5390	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C-4:N[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5])(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5])(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	112.8760	0.000	1	112.8760	0.000	1	112.8760	0.000	1	114.1896	0.864	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C-4:N[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H){1|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.1827	0.893	4	114.3538	0.710	8	114.3538	0.710	8	114.1896	0.864	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C-4:N[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H){1|C<6>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<6>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	114.5247	0.884	4	114.3538	0.710	8	114.3538	0.710	8	114.1896	0.864	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:1:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]O[5]HH)(CC[6a]HO)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(CC[6a]HO)(O[5]C[5])(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	114.7770	0.000	1	114.7770	0.000	1	114.7770	0.000	1	114.7770	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:3:1:	4:3:1:1:	C[5]-4:C-4:N[5]-2:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]O[5]CH)(CC[6a]HH)(N[5]C[5])(H)	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(CC[6a]HH)(N[5]C[5])(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(COS)(H){1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	115.6460	0.000	1	115.6460	0.000	1	115.6460	0.000	1	115.6460	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:N[5a]-3:H-1:H-1:	C[5](C[5]O[5]CH)(CN[5a]HH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(N[5a]C[5a]2)(H)2	C[5](C[5]O[5]CH)(CN[5a]HH)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(N[5a]C[5a]2)(H)2	118.5498	0.340	4	118.5498	0.116	4	118.5498	0.116	4	118.5498	0.116	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:2:4:4:	4:3:3:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5](C[5]O[5]CC)(CC[6a]HN)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	C[5](C[5]O[5]CC)(CC[6a]HN)(O[5]C[5])(H){1|O<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CH3)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	116.8620	0.000	1	116.8620	0.000	1	116.8620	0.000	1	116.8620	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:3:1:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:N-2:H-1:	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(C[5]C[5]P)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NN)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H){1|C<3>,1|P<4>}	C[5](C[5]O[5]CH)(C[5]C[5]P)(H)2{1|C<3>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NN)(H)	114.3610	0.349	2	114.3610	0.122	2	114.3610	0.122	2	114.3610	0.122	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:3:1:1:	4:3:4:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	115.2150	0.000	1	115.2150	0.000	1	115.2150	0.000	1	115.2150	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:4:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|S<4>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H){1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	116.1275	0.803	2	116.1275	0.644	2	116.1275	0.644	2	116.1275	0.644	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	111.4813	0.572	3	111.4813	0.327	3	111.4813	0.327	3	111.4813	0.327	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	3:4:3:1:	C-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C[5](CC[5a]C[6a]H)(C[5]C[5]HH)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]HH)(O[5]C[5])(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	118.5150	0.000	1	118.5150	0.000	1	118.5150	0.000	1	118.5150	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:Br-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	C[5](C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	113.6190	1.085	2	113.6190	1.177	2	113.6190	1.177	2	113.4160	0.613	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	113.7620	0.000	1	113.7620	0.000	1	113.9610	0.079	2	113.4160	0.613	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	114.1600	0.000	1	114.1600	0.000	1	113.9610	0.079	2	113.4160	0.613	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:I-1:	C[5](C[5]C[5]HH)(CC[6a]HI)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)(I)	C[5](C[5]C[5]HH)(CC[6a]HI)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)(I)	112.6680	0.124	2	112.6680	0.015	2	112.6680	0.015	2	113.4160	0.613	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-2:H-1:	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC)(H)	117.3900	0.000	1	117.3900	0.000	1	117.3900	0.000	1	117.3900	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:3:1:	C[5]-4:C-4:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2{2|H<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	114.4540	0.000	1	114.4540	0.000	1	114.4540	0.000	1	114.4540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5,5]HH)(CC[6a]2O)(O[5]N[5])(H)	C[5](C[5,5]C[5]2N[5])(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,5]HH)(CC[6a]2O)(O[5]N[5])(H){1|C<3>,2|C<4>}	C[5](C[5,5]C[5]2N[5])(C[5]O[5]CH)(H)2{1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	114.2690	0.000	1	114.2690	0.000	1	114.2690	0.000	1	115.7900	2.425	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(O[5]C[5])(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	116.0632	1.596	9	116.0632	2.548	9	116.0632	2.548	9	115.7900	2.425	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:3:2:	C[5]-4:C-4:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2{2|H<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	115.7900	2.425	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:4:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	116.9710	0.000	1	116.9710	0.000	1	116.9710	0.000	1	114.7075	10.247	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:1:1:	4:3:4:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-4:H-1:	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]AlH)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{2|H<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]AlH)(H)	112.4440	0.000	1	112.4440	0.000	1	112.4440	0.000	1	114.7075	10.247	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	3:3:4:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[6a]C[6a,6a]C[6a])2(C[5]C[5]O[5]H)(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<3>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<3>}	C(C[6a]C[6a,6a]C[6a])2(C[5]C[5]O[5]H)(OH)	113.0970	0.407	2	113.0970	0.166	2	113.0970	0.166	2	113.0970	0.166	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	3:4:3:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]O[5]H)(CC[5a]HN)(O[5]C[5])(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]C[5]O[5]H)(CC[5a]HN)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	114.1630	0.000	1	114.1630	0.000	1	114.1630	0.000	1	114.1630	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OC)(H){1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	116.7940	0.000	1	116.7940	0.000	1	116.5670	0.634	3	116.5670	0.634	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	117.2250	0.000	1	117.2250	0.000	1	116.5670	0.634	3	116.5670	0.634	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H)	C[5](C[5]C[5]ClH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H){1|Cl<1>,1|H<1>,1|O<1>}	C[5](C[5]C[5]ClH)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	115.6820	0.000	1	115.6820	0.000	1	116.5670	0.634	3	116.5670	0.634	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-1:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(O)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(O)	116.3785	1.184	2	116.3785	1.403	2	116.3785	1.403	2	116.3785	1.403	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](CC[6a]C[6]O)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[5](CC[6a]C[6]O)(C[5]O[5]CH)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	115.9000	0.000	1	115.9000	0.000	1	115.9000	0.000	1	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-2:	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NMo)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NMo)	115.0255	0.381	2	115.0255	0.145	2	117.1783	13.977	3	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-2:	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NP)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NP)	121.4840	0.000	1	121.4840	0.000	1	117.1783	13.977	3	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]B[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]B[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OC)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]B[5])(H){1|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]B[5])(H){1|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OC)	114.3063	0.734	6	114.3063	0.539	6	114.7114	9.300	63	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OAl)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OAl)	116.2720	0.000	1	116.2720	0.000	1	114.7114	9.300	63	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	117.1626	2.474	20	117.1626	6.122	20	114.7114	9.300	63	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	113.2539	2.807	34	113.2539	7.880	34	114.7114	9.300	63	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OTi)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OTi)	115.4130	0.833	2	115.4130	0.694	2	114.7114	9.300	63	114.8396	9.441	67	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:3:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	112.5600	0.058	2	112.5600	0.003	2	113.7044	8.019	5	113.7044	8.019	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:3:3:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	114.4673	3.722	3	114.4673	13.853	3	113.7044	8.019	5	113.7044	8.019	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:4:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5]HO)(CC[6a]CH)(O[5]C[5])(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]HO)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:3:4:2:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	118.5635	0.134	2	118.5635	0.018	2	118.5635	0.018	2	118.5635	0.018	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:4:3:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6]-4:N[4]-3:H-1:	C[5](C[5]C[5]O[5]H)(CC[6]N[4]H)(O[5]C[5])(H)	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(N[4]C[4]2)(H)	C[5](C[5]C[5]O[5]H)(CC[6]N[4]H)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]CH)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(C[6]S[6]2H)(N[4]C[4]2)(H)	116.8680	0.854	2	116.8680	0.730	2	116.8680	0.730	2	116.8680	0.730	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:2:1:	4:4:3:2:	C-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[6]-4:C[6a]-3:O-2:	C[5](CC[6a]C[6]O)(C[5]O[5]CH)(O[5]C[5])(H)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2Pd)(C[6a]C[6a]2)(OP)	C[5](CC[6a]C[6]O)(C[5]O[5]CH)(O[5]C[5])(H){2|C<4>}	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C(C[5]C[5]O[5]H)(C[6]C[6]2Pd)(C[6a]C[6a]2)(OP)	119.1950	0.000	1	119.1950	0.000	1	119.1950	0.000	1	119.1950	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:1:	4:4:3:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]CH)(CC[6a]HO)(O[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]CH)(CC[6a]HO)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCH)(H){1|O<1>}	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	115.2355	0.851	2	115.2355	0.724	2	115.2355	0.724	2	115.2355	0.724	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(OO)	C[5](C[5]C[5]CO)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(OO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CO)(H)2{2|H<1>}	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	117.1160	0.000	1	117.1160	0.000	1	117.4665	0.246	2	117.4665	0.246	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]O[5])(OO)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]O[5])(OO){2|C<4>}	C[5](C[5]O[5]CC)(C[5]O[5]CO)(H)2	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	117.8170	0.000	1	117.8170	0.000	1	117.4665	0.246	2	117.4665	0.246	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:2:	4:4:2:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(CN[6a]HH)(O[5]C[5])(OC)	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H)	C(C[5]C[5]O[5]O)(N[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CN[6a]HH)(O[5]C[5])(OC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]CO)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]O[5]O)(N[6a]C[6a]2)(H)2	116.8230	0.000	1	116.8230	0.000	1	116.8230	0.000	1	116.8230	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	3:4:1:1:	4:3:3:1:	C-4:C[5]-4:O[5]-2:C-3:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO)	C[5](C[5]C[6a]N[5])(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]O[5]CC)(H)2{2|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]2)(H)	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	3:4:2:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(H){1|Cl<1>,2|H<1>,3|C<3>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	113.3080	0.000	1	112.3787	3.767	3	112.3787	3.767	3	112.3787	3.767	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	3:4:2:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(H){3|C<3>,3|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	111.9140	2.498	2	112.3787	3.767	3	112.3787	3.767	3	112.3787	3.767	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	113.0650	0.000	1	113.0650	0.000	1	113.0650	0.000	1	112.8307	0.464	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]CC)(H)2{1|O<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	112.0630	0.000	1	112.0630	0.000	1	112.7135	0.846	2	112.8307	0.464	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:O[5]-2:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	113.3640	0.000	1	113.3640	0.000	1	112.7135	0.846	2	112.8307	0.464	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	4:4:1:1:	4:3:3:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	113.1940	0.966	2	113.1940	0.933	2	113.1940	0.933	2	113.1940	0.933	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	4:4:1:1:	4:3:4:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	114.2760	0.000	1	114.2760	0.000	1	114.2760	0.000	1	114.2760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C-4:N[5]-2:C-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO){3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	112.1540	0.441	2	112.1540	0.195	2	112.1540	0.195	2	112.1540	0.195	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]HO)(O[5]C[5,6a])(CHHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(OH)(H)	C(C[5]C[5]2O[5])(OH)(H)2	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]HO)(O[5]C[5,6a])(CHHO){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(OH)(H){1|H<1>,1|N<3>,4|C<3>}	C(C[5]C[5]2O[5])(OH)(H)2	107.2670	0.000	1	107.2670	0.000	1	107.2670	0.000	1	107.2670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	3:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-2:C-4:	C[5,6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]N[5]O)(C[5]S[5]HO)(N[5]C[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(N[5]C[5]C)(OH)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5,6a]N[5]O)(C[5]S[5]HO)(N[5]C[5])(CH3){2|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(N[5]C[5]C)(OH){1|Cl<1>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,3|C<3>}	C(C[5]C[5]2N[5])(H)3	112.0890	0.000	1	112.0890	0.000	1	112.0890	0.000	1	112.0890	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	3:4:3:3:	4:2:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]HO)(O[5]C[5,6a])(CHHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C(C[5]C[5]2O[5])(OH)(H)2	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]HO)(O[5]C[5,6a])(CHHO){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5]2O[5])(OH)(H)2	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	3:4:1:1:	C[5]-4:C-4:N[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(CN[5a]HH)(N[5]C[5])(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(N[5]C[5])(CH3){1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>}	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]C)(H)2	113.7970	0.000	1	113.7970	0.000	1	113.7970	0.000	1	113.7970	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C-4:N[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(CN[5a]HH)(N[5]C[5])(CH3)	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]O[5]HH)(CN[5a]HH)(N[5]C[5])(CH3){1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|C<3>}	C(C[5]C[5]N[5]C)(H)3	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	112.5895	0.387	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5](C[5]C[5]O[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2O[5])(H)3	112.5670	0.000	1	112.5670	0.000	1	112.2652	0.044	4	112.5895	0.387	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5](C[5]C[5]O[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2O[5])(H)3	112.1647	0.075	3	112.1647	0.006	3	112.2652	0.044	4	112.5895	0.387	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[6]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(C[6]C[6]2H)(O[5]C[5])(CH3)	C[5](C[5]C[6]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[5]O[5]HH)(C[6]C[6]2H)(O[5]C[5])(CH3){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[6]O[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]C[6]O[5])(H)3	112.1370	0.000	1	112.5295	0.308	2	112.5295	0.308	2	112.5895	0.387	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[6]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]O[5]HH)(C[6]C[6]2H)(O[5]C[5])(CH3)	C[5](C[5]C[6]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[5]O[5]HH)(C[6]C[6]2H)(O[5]C[5])(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]C[6]O[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]C[6]O[5])(H)3	112.9220	0.000	1	112.5295	0.308	2	112.5295	0.308	2	112.5895	0.387	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:1:1:	4:1:1:1:	C[6]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6]C[6]O[6]H)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[6]O[5]C)(O[5]C[5])(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[6]C[6]O[6]H)(C[5]O[5]HH)(O[5]C[5])(CH3){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[6]O[5]C)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]C[6]O[5])(H)3	113.9460	0.000	1	113.9460	0.000	1	113.9460	0.000	1	112.5895	0.387	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:2:1:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-2:C-4:	C[5]-4:S[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]N[5]O)(C[5]S[5]HO)(N[5]C[5])(CH3)	C[5](C[5]C[5]N[5]C)(S[5]C[5])(OC)(H)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5,6a]N[5]O)(C[5]S[5]HO)(N[5]C[5])(CH3){2|C<4>,3|C<3>}	C[5](C[5]C[5]N[5]C)(S[5]C[5])(OC)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C(C[5]C[5]2N[5])(H)3	105.4410	0.000	1	105.4410	0.000	1	105.4410	0.000	1	105.4410	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>,3|C<4>}	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2O[5])(H)3	114.7160	0.000	1	114.7160	0.000	1	114.7160	0.000	1	114.7160	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[6]-4:O[5]-2:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[6]C[6]2H)(O[5]N[5])(CH3)	C[5](C[5]C[6]O[5]C)(C[5]C[6a]N[5])(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[5]C[5]HH)(C[6]C[6]2H)(O[5]N[5])(CH3){3|C<3>,4|H<1>}	C[5](C[5]C[6]O[5]C)(C[5]C[6a]N[5])(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]C[6]O[5])(H)3	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:3:1:1:	4:2:1:1:	C[5]-4:C[6]-4:O[5]-2:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[5]HH)(C[6]C[6]2H)(O[5]C[5])(CHHO)	C[5](C[5]C[6]O[5]C)(N[5]C[5]S)(H)2	C(C[5]C[5]C[6]O[5])(OH)(H)2	C[5](C[5]N[5]HH)(C[6]C[6]2H)(O[5]C[5])(CHHO){1|O<1>,1|S<4>,2|C<4>,4|H<1>}	C[5](C[5]C[6]O[5]C)(N[5]C[5]S)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]C[6]O[5])(OH)(H)2	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C-4:O[5]-2:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(CC[6a]HO)(O[5]C[5])(CH3)	C[5](C[5]O[5]CC)(C[5]C[5]O)(OH)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]HO)(CC[6a]HO)(O[5]C[5])(CH3){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(H)3	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:3:2:1:	4:3:2:1:	C[5]-4:C-4:O[5]-2:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5]C[5]HO)(CC[6a]HO)(O[5]C[5])(CH3)	C[5](C[5]O[5]CC)(C[5]C[5]O)(OH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HO)(CC[6a]HO)(O[5]C[5])(CH3){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OH)(H)	113.7470	0.000	1	113.7470	0.000	1	113.7470	0.000	1	113.7470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O[5]-2:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH)	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]O[5]C)(CC[3]HH)(H)2	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(CC[3]HH)(H)2	108.6790	0.419	3	108.6790	0.175	3	108.6790	0.175	3	108.6790	0.175	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:O[5]-2:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH)	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	118.4093	0.802	3	118.4093	0.643	3	118.4093	0.643	3	118.4093	0.643	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[3]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3]C[3,6]O[3]H)(C[5]C[5,6]HH)(O[5]C[5,6])(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[3]O[5]C)(H)2	C(C[5]C[3]C[5]O[5])(H)3	C[5](C[3]C[3,6]O[3]H)(C[5]C[5,6]HH)(O[5]C[5,6])(CH3){2|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[3]O[5]C)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[3]C[5]O[5])(H)3	114.7630	0.000	1	114.7630	0.000	1	114.7630	0.000	1	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[4]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4]C[4]2H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[4]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[4]C[5]O[5])(H)3	C[5](C[4]C[4]2H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[5](C[5]C[4]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[4]C[5]O[5])(H)3	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(OC[6a])(CH3)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(OC[6a])(CH3){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	113.8830	0.000	1	113.8830	0.000	1	113.8830	0.000	1	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,3|C<4>,5|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2O[5])(H)3	112.1720	0.356	2	111.5231	0.664	22	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[5]2O[5])(H)3	110.3840	0.798	2	111.5231	0.664	22	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<2>,4|C<4>,5|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2O[5])(H)3	111.2330	0.113	2	111.5231	0.664	22	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<2>,4|H<1>,5|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{2|H<1>,3|C<4>}	C(C[5]C[5]2O[5])(H)3	110.4100	0.000	1	111.5231	0.664	22	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,6|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{2|H<1>,3|C<4>}	C(C[5]C[5]2O[5])(H)3	111.7014	0.749	15	111.5231	0.664	22	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|Fe<10>,1|O<1>,2|C<4>}	C(C[5]C[5]2O[5])(H)3	112.2960	0.000	1	112.2960	0.000	1	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5,6])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5,6]CH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5,6])(CH3){1|O<2>,3|H<1>,4|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5,6]CH)(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5]2O[5])(H)3	112.2905	0.590	2	112.2905	0.349	2	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2O[5])(H)3	112.0940	0.000	2	112.3621	0.200	10	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5]2O[5])(H)3	111.7240	0.000	1	112.3621	0.200	10	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){3|C<4>,5|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2O[5])(H)3	112.8065	0.326	4	112.3621	0.200	10	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2O[5])(H)3	112.2650	0.000	1	112.3621	0.200	10	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2O[5])(H)3	112.1090	0.048	2	112.3621	0.200	10	111.8288	0.636	35	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[6]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6]C[6,6]C[6]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[6]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[6]C[6,6]C[6]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|C<3>,3|C<4>,6|H<1>}	C[5](C[5]C[6]O[5]C)(C[5]C[5]HH)(H)2{2|H<1>,3|C<4>}	C(C[5]C[5]C[6]O[5])(H)3	111.1190	0.000	1	111.1190	0.000	1	112.0058	0.653	4	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[6]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(O[5]C[5,6])(CH3)	C[5](C[5]C[6]O[5]C)(C[5]C[5,6]HH)(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(O[5]C[5,6])(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5](C[5]C[6]O[5]C)(C[5]C[5,6]HH)(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5]C[6]O[5])(H)3	112.1560	0.885	2	112.1560	0.784	2	112.0058	0.653	4	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:1:1:1:	C[6]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[6]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]C[6]O[5])(H)3	C[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(O[5]C[5])(CH3){2|C<4>,6|H<1>}	C[5](C[5]C[6]O[5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]C[6]O[5])(H)3	112.5920	0.000	1	112.5920	0.000	1	112.0058	0.653	4	111.9951	0.904	42	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:2:1:1:	C[4]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[4]C[4]2H)(C[5]C[5]HH)(O[5]C[5])(CHHO)	C[5](C[5]C[4]O[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[4]C[5]O[5])(OC)(H)2	C[5](C[4]C[4]2H)(C[5]C[5]HH)(O[5]C[5])(CHHO){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5]C[4]O[5]C)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,2|C<4>}	C(C[5]C[4]C[5]O[5])(OC)(H)2	115.0343	0.658	4	115.0343	0.433	4	115.0343	0.433	4	115.0343	0.433	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<1>,3|H<1>,4|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2O[5])(CCHH)(H)2	113.7940	0.000	1	113.7940	0.000	1	113.7940	0.000	1	113.7940	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]2Fe)(C[5]C[5]FF)(O[5]C[5])(CC3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]FF)(F)2	C(C[5]C[5]2O[5])(CH3)3	C[5](C[5]C[5]2Fe)(C[5]C[5]FF)(O[5]C[5])(CC3){2|F<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]FF)(F)2{1|Fe<10>,1|H<1>,3|C<4>}	C(C[5]C[5]2O[5])(CH3)3	114.0880	0.000	1	114.0880	0.000	1	114.0880	0.000	1	114.0880	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]C)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O[5]C)(O[5]C[5])(H){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5]2O[5])(H)3	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]O[5]H)(C[5]O[5]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(O[5]C[5])(H){1|O<2>,2|C<3>,4|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	110.9450	0.000	1	110.9450	0.000	1	110.9450	0.000	1	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5,6])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5,6])(CH3){1|O<2>,3|H<1>,4|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){4|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	110.4410	0.331	2	110.4410	0.110	2	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H){3|C<4>,5|H<1>}	C(C[5]C[5]2O[5])(H)3	112.0150	3.463	2	112.0150	11.995	2	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	110.4200	0.000	2	110.1243	1.542	8	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<2>,3|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){4|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	109.6740	0.000	1	110.1243	1.542	8	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){3|C<4>,5|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){3|C<4>,5|H<1>}	C(C[5]C[5]2O[5])(H)3	111.4015	2.033	2	110.1243	1.542	8	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){3|C<4>,5|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){4|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	108.9115	0.066	2	110.1243	1.542	8	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(O[5]C[5])(H){4|C<4>,4|H<1>}	C(C[5]C[5]2O[5])(H)3	109.8540	0.000	1	110.1243	1.542	8	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(O[5]C[5])(CH3){1|C<3>,1|O<2>,4|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]CO)(O[5]C[5])(H){1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5]C[5]2O[5])(H)3	114.2337	2.594	3	114.2337	6.728	3	111.2405	5.405	15	111.2292	4.736	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[3]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[3]C[3]O[3]H)(C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[3]O[5]C)(OC)(H)	C(C[5]C[3]C[5]O[5])(OC)(H)2	C[5](C[3]C[3]O[3]H)(C[5]C[5,5]HO)(O[5]C[5,5])(CHHO){2|O<2>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[3]O[5]C)(OC)(H){2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[3]C[5]O[5])(OC)(H)2	109.7060	0.000	1	109.7060	0.000	1	109.7060	0.000	1	109.1345	0.653	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]C)(OC)(H)	C(C[5]C[5]2O[5])(OC)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]HO)(O[5]C[5,5])(CHHO){2|C<4>,3|O<2>,4|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]C)(OC)(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2O[5])(OC)(H)2	108.5630	0.000	1	108.5630	0.000	1	108.5630	0.000	1	109.1345	0.653	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]2H)(O[5]C[5,5])(CH3)	C[5](C[5]C[5,5]O[5]C)(C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5,5]C[5]O[5])(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]2H)(O[5]C[5,5])(CH3){2|C<3>,5|C<4>,5|H<1>}	C[5](C[5]C[5,5]O[5]C)(C[5]C[5]HH)(C[5]C[5]C)(H){1|H<1>,1|O<1>,4|C<4>}	C(C[5]C[5,5]C[5]O[5])(H)3	109.5930	0.000	1	109.5930	0.000	1	109.5930	0.000	1	112.3667	5.776	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]CH)(O[5]N[5])(CH3)	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]CH)(O[5]N[5])(CH3){2|O<2>,3|H<1>,4|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H){4|C<4>}	C(C[5]C[5]2O[5])(H)3	113.7535	0.112	2	113.7535	0.013	2	113.7535	0.013	2	112.3667	5.776	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]HO)(O[5]C[5,5])(CHHO)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(C[5]C[5]2O[5])(OC)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]HO)(O[5]C[5,5])(CHHO){2|C<4>,3|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]O[5]C)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2O[5])(OC)(H)2	113.6420	0.000	1	113.6420	0.000	1	113.6420	0.000	1	113.6420	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<1>,3|H<1>,4|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]2O[5])(CCHH)(H)2	112.8380	0.000	1	112.8380	0.000	1	112.8380	0.000	1	112.8380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[3,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[3,5]C[5]H)(O[5]C[5,5])(CH3)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5,5]O[5]C)(C[5]C[5]CO)(H)	C(C[5]C[5,5]C[5]O[5])(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[3,5]C[5]H)(O[5]C[5,5])(CH3){1|C<3>,2|O<2>,4|H<1>,6|C<4>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5,5]O[5]C)(C[5]C[5]CO)(H){2|H<1>,5|C<4>}	C(C[5]C[5,5]C[5]O[5])(H)3	112.1900	0.076	2	112.1900	0.006	2	112.1900	0.006	2	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O[5]-2:C-4:	C-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3)	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5]C[5]O[5]C)(H)3	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<4>,1|O<2>}	C(C[5]C[5]O[5]C)(H)3	112.4390	0.000	1	112.4390	0.000	1	112.4390	0.000	1	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){2|C<4>,3|C<3>,6|H<1>}	C(C[5]C[5]2O[5])(H)3	113.8085	0.592	2	113.8085	0.350	2	112.1533	3.926	22	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HO)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<2>,4|H<1>,5|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]C)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5]C[5]2O[5])(H)3	112.2520	0.000	1	112.2520	0.000	1	112.1533	3.926	22	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<1>,3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){1|C<3>,4|C<4>,6|H<1>}	C(C[5]C[5]2O[5])(H)3	114.5790	0.168	2	111.9738	4.222	19	112.1533	3.926	22	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){1|O<2>,4|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){5|C<4>,6|H<1>}	C(C[5]C[5]2O[5])(H)3	113.6040	0.184	2	111.9738	4.222	19	112.1533	3.926	22	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){1|O<2>,5|C<4>,5|H<1>}	C(C[5]C[5]2O[5])(H)3	111.2156	1.848	14	111.9738	4.222	19	112.1533	3.926	22	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(O[5]C[5])(CH3){4|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O[5]C)(C[5]C[5]HH)(H){5|C<4>,6|H<1>}	C(C[5]C[5]2O[5])(H)3	114.1190	0.000	1	111.9738	4.222	19	112.1533	3.926	22	112.1676	3.439	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:O[5]-2:C-4:	C-4:C[5]-4:C[5]-4:H-1:	C[6,6]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3)	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[6,6]C[5,3x6]C[6,6]C)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<4>,1|O<2>}	C(C[6,6]C[5,3x6]C[6,6]C)(C[5]C[5]O[5]C)(H)2	113.6300	0.000	1	113.6300	0.000	1	113.6300	0.000	1	113.6300	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:1:	4:4:2:1:	C[3]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[3]C[3]O[3]C)(C[5]C[5]CH)(O[5]C[5])(CCHO)	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	C[5](C[3]C[3]O[3]C)(C[5]C[5]CH)(O[5]C[5])(CCHO){1|O<1>,4|H<1>}	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H){1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	115.3130	0.895	2	115.3130	0.801	2	115.3130	0.801	2	115.3130	0.801	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:2:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]CH)(O[5]N[5])(CH3)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO)	C(C[5]C[5]2O[5])(H)3	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]CH)(O[5]N[5])(CH3){2|O<2>,3|H<1>,4|C<4>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(C[5]C[5]2O[5])(H)3	115.4225	0.059	2	115.4225	0.003	2	115.4225	0.003	2	115.4225	0.003	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5](C[5]C[6a]C[5]H)(CC[6a]ClH)(N[5]C[5]H)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	114.2250	0.000	1	114.2250	0.000	1	114.2250	0.000	1	114.2250	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C-4:N[5]-3:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	111.6750	0.000	1	111.6750	0.000	1	111.6750	0.000	1	111.6750	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C-4:N[5]-3:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]HH)(CC[5,6]HH)(N[5]C[5]C)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]HH)(CC[5,6]HH)(N[5]C[5]C)(H){2|C<4>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|C<4>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]N[5]H)(H)2	114.7310	0.000	1	114.7310	0.000	1	114.7310	0.000	1	114.7310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<1>,1|O<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	114.2480	0.000	1	113.7456	1.120	11	113.7456	1.120	11	113.7456	1.120	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CH)(CC[5,6]HH)(C[5]C[5]C)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	113.6954	1.101	10	113.7456	1.120	11	113.7456	1.120	11	113.7456	1.120	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:2:4:1:	3:4:2:1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:O-2:H-1:	C[5](C[5]O[5]CH)(CC[5,6]HO)(C[5]C[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(OH)(H)	C[5](C[5]O[5]CH)(CC[5,6]HO)(C[5]C[5]C)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(OH)(H)	110.5080	0.000	1	110.5080	0.000	1	110.5080	0.000	1	110.5080	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H){1|C<3>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{2|C<3>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(H)2	116.8510	0.000	1	116.8510	0.000	1	116.8510	0.000	1	116.8510	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:4:1:1:	3:4:3:3:	C-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	N[5a]-3:C[5]-4:C[6a]-3:C[6a]-3:	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	112.5120	0.000	1	112.5120	0.000	1	112.5120	0.000	1	112.5120	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5](C[5]C[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	113.2830	0.000	1	113.2830	0.000	1	113.2830	0.000	1	113.2830	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(C[5]C[5]2)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(C[5]C[5]2)(CC[6a]HH){3|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	113.2300	0.000	1	113.2300	0.000	1	113.2300	0.000	1	113.2300	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	3:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(C[5]C[5]2)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(C[5]C[5]2)(CC[6a]HH){3|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(OH)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	109.9590	0.000	1	109.9590	0.000	1	109.9590	0.000	1	109.9590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5,6]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]HH)(C[5]C[5]C)(CH3)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]2C)(O[5]C[5])(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]HH)(C[5]C[5]C)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]2C)(O[5]C[5])(H){1|C<3>,1|O<1>,3|H<1>,5|C<4>}	C(C[5]C[5]3)(H)3	109.3260	0.000	2	109.3260	0.000	2	109.3260	0.000	2	109.3260	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	3:4:2:2:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5,6]-3:C[5]-4:O[5]-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]H)(CH3)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]2C)(O[5]C[5])(OH)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]H)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]2C)(O[5]C[5])(OH){1|C<3>,1|O<1>,3|H<1>,5|C<4>}	C(C[5]C[5]3)(H)3	109.6740	0.000	1	109.6740	0.000	1	109.6740	0.000	1	109.6740	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	3:4:3:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C[6a]-3:C-4:	C[5,5a]-3:C[5]-4:C[6a]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5a]C[5]N[5])(C[5]C[5,5a]C[6a]C)(C[6a]C[6a]2)(CH3)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5,5]C[6a]C)(C[6a]C[6a]2)(CH3)	C(C[5]C[5,5]C[6a]C[5])(H)3	C[5](C[5,5]N[5,5a]C[5]N[5])(C[5]C[5,5a]C[6a]C)(C[6a]C[6a]2)(CH3){5|H<1>,8|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5,5]C[6a]C)(C[6a]C[6a]2)(CH3){1|C<4>,1|N<3>,3|H<1>,6|C<3>}	C(C[5]C[5,5]C[6a]C[5])(H)3	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:2:3:1:	4:3:1:1:	C[4]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[4]C[4]2H)(C[5]O[5]CH)(N[5]C[5]C)(CHHN)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CC[5a]C)(H)	C(C[5]C[4]C[5]N[5])(NCH)(H)2	C[5](C[4]C[4]2H)(C[5]O[5]CH)(N[5]C[5]C)(CHHN){1|C<4>,1|O<1>,4|H<1>}	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CC[5a]C)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[4]C[5]N[5])(NCH)(H)2	114.5190	0.000	1	114.5190	0.000	1	114.5190	0.000	1	114.5190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:2:4:1:	4:2:1:1:	C[4]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[4]C[4]2H)(C[5]O[5]CH)(N[5]C[5]C)(CHHO)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H)	C(C[5]C[4]C[5]N[5])(OH)(H)2	C[5](C[4]C[4]2H)(C[5]O[5]CH)(N[5]C[5]C)(CHHO){1|C<4>,1|O<1>,4|H<1>}	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[4]C[5]N[5])(OH)(H)2	113.7935	0.598	2	113.7935	0.357	2	113.7935	0.357	2	113.7935	0.357	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[3]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3]C[3]O[3]C)(C[5]C[5]HH)(N[5]N[5]S)(CH3)	C[5](C[5]C[3]N[5]C)(C[5]C[6a]N[5])(H)2	C(C[5]C[3]C[5]N[5])(H)3	C[5](C[3]C[3]O[3]C)(C[5]C[5]HH)(N[5]N[5]S)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[3]N[5]C)(C[5]C[6a]N[5])(H)2{1|O<2>,1|S<4>,2|C<3>,2|C<4>}	C(C[5]C[3]C[5]N[5])(H)3	110.5470	1.322	2	110.5470	1.748	2	110.5470	1.748	2	110.6573	6.913	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	110.6573	6.913	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(CH3)	C[5](C[5]C[5]2C)(C[5]O[5]O)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(CH3){1|O<1>,2|H<1>,4|C<4>}	C[5](C[5]C[5]2C)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]3)(H)3	107.6900	0.000	1	107.6900	0.000	1	107.6900	0.000	1	110.6573	6.913	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]H)(O[5]C[5])(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){3|C<3>,3|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]3)(H)3	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:3:1:	4:1:1:1:	C[5]-4:N[6]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[6]C[6]2H)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]N[6]C)(C[6a]C[6a]2)(C[5]C[5]C)(H)	C(C[5]C[5]2N[6])(H)3	C[5](C[5]C[6a]C[5]H)(N[6]C[6]2H)(C[5]C[5]O)(CH3){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[5]C[5]N[6]C)(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2N[6])(H)3	114.8260	0.000	1	114.8260	0.000	1	114.8260	0.000	1	114.8260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]CH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]CH)(C[5]C[5]O)(CH3){3|C<4>,3|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]3)(H)3	113.1750	1.020	2	113.1750	1.040	2	113.1750	1.040	2	113.1750	1.040	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:3:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]O)(CH3){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]3)(H)3	115.6810	0.000	1	115.6810	0.000	1	115.6810	0.000	1	115.6810	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]HH)(C[5]C[5]C)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HO)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]HH)(C[5]C[5]C)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HO)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]3)(H)3	110.7490	0.000	2	110.7490	0.000	2	111.7265	1.334	4	111.2068	1.363	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]3)(H)3	112.4030	0.000	1	112.4030	0.000	1	111.7265	1.334	4	111.2068	1.363	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){3|C<3>,3|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5]3)(H)3	113.0050	0.000	1	113.0050	0.000	1	111.7265	1.334	4	111.2068	1.363	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	110.9257	1.254	4	110.9257	1.573	4	111.0336	1.363	12	111.2068	1.363	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	111.0733	1.401	6	111.0733	1.963	6	111.0336	1.363	12	111.2068	1.363	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	111.1300	0.621	2	111.1300	0.385	2	111.0336	1.363	12	111.2068	1.363	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(OH)(H)2	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]O[5]C)(CHHN)	C[5](C[5]C[5]N[5]C)(C[5]O[5]CC)(H)2	C(C[5]C[5]2N[5])(NOO)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]O[5]C)(CHHN){1|O<2>,2|H<1>,3|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]O[5]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2N[5])(NOO)(H)2	112.3060	0.000	1	112.3060	0.000	1	112.3060	0.000	1	113.1037	0.478	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:3:1:1:	N[5,5]-4:C[5]-4:C[6a]-3:C-4:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](N[5,5]Ga[3x5]C[5]H)(C[5]N[5,5]HH)(C[6a]C[6a]2)(CHHN)	C[5](N[5,5]Ga[3x5]C[5]C)(C[5]N[5,5]C[6a]C)(H)2	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	C[5](N[5,5]Ga[3x5]C[5]H)(C[5]N[5,5]HH)(C[6a]C[6a]2)(CHHN){2|C<4>,3|C<3>,3|O<2>,4|H<1>}	C[5](N[5,5]Ga[3x5]C[5]C)(C[5]N[5,5]C[6a]C)(H)2{1|C<4>,3|C<3>,3|H<1>,3|O<2>}	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	113.5025	0.042	2	113.5025	0.002	2	113.5025	0.002	2	113.1037	0.478	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:P-4:O-2:	C[5](C[5]C[5]HH)2(N[5]C[5]2)(COPP)	C[5](C[5]C[5]N[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N[5])(PO3)2(OH)	C[5](C[5]C[5]HH)2(N[5]C[5]2)(COPP){1|C<3>,1|N<3>,6|H<1>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>}	C(C[5]C[5]2N[5])(PO3)2(OH)	115.6305	1.469	2	115.6305	2.157	2	115.6305	2.157	2	115.6305	2.157	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]CH)(C[5]C[5]O)(CH3)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]2C)(O[5]C[5])(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]CH)(C[5]C[5]O)(CH3){3|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]2C)(O[5]C[5])(H){1|O<1>,2|H<1>,2|O<2>,3|C<3>,4|C<4>}	C(C[5]C[5]3)(H)3	113.8085	0.125	2	113.8085	0.016	2	113.8085	0.016	2	113.1383	1.355	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]O)(CH3){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,2|O<1>}	C(C[5]C[5]3)(H)3	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	113.1383	1.355	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:2:1:	4:2:1:1:	C[5]-4:C[4]-4:N[5]-3:C-4:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[4]C[4]2H)(N[5]C[5]H)(CHHO)	C[5](C[3]C[3]O[3]C)(C[5]C[4]N[5]C)(O[5]C[5])(H)	C(C[5]C[4]C[5]N[5])(OSi)(H)2	C[5](C[5]C[3]O[5]H)(C[4]C[4]2H)(N[5]C[5]H)(CHHO){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[3]C[3]O[3]C)(C[5]C[4]N[5]C)(O[5]C[5])(H){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[4]C[5]N[5])(OSi)(H)2	115.3290	0.000	1	115.3290	0.000	1	115.3290	0.000	1	115.3290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]O[5]C)(CHHN)	C[5](C[5]C[5]N[5]C)(C[5]O[5]HH)(O[5]C[5,6])(H)	C(C[5]C[5]2N[5])(NOO)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]O[5]C)(CHHN){1|O<2>,2|H<1>,3|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]O[5]HH)(O[5]C[5,6])(H){1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]2N[5])(NOO)(H)2	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CH3){1|Br<1>,1|C<3>,3|C<4>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]3)(H)3	116.0620	0.000	1	116.0620	0.000	1	116.0620	0.000	1	110.3696	4.771	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(C[5]C[5]O)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(C[5]C[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5]3)(H)3	110.0100	0.000	1	110.0100	0.000	1	110.0100	0.000	1	110.3696	4.771	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){1|C<3>,2|H<1>,4|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H){2|C<3>,5|C<4>}	C(C[5]C[5]2N[5])(H)3	110.1360	0.000	1	109.6077	0.263	7	109.6077	0.263	7	110.3696	4.771	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H){2|C<3>,5|C<4>}	C(C[5]C[5]2N[5])(H)3	109.5197	0.500	6	109.6077	0.263	7	109.6077	0.263	7	110.3696	4.771	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.4490	0.000	1	111.4490	0.000	1	111.4490	0.000	1	112.9820	20.924	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[5]C[5]2C)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(C[5]O[5]C)(CH3){1|O<1>,2|H<1>,4|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(C[5]C[5]2C)(H){1|O<2>,3|C<3>,4|C<4>,4|H<1>}	C(C[5]C[5]3)(H)3	119.5300	0.000	1	119.5300	0.000	1	119.5300	0.000	1	112.9820	20.924	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]H)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]H)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]3)(H)3	108.8980	0.000	1	108.8980	0.000	1	108.8980	0.000	1	112.9820	20.924	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]BrH)(C[5]C[5]2C)(C[5]C[5]CH)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CH3){1|Br<1>,1|C<3>,3|C<4>,5|H<1>}	C[5](C[5]C[5]BrH)(C[5]C[5]2C)(C[5]C[5]CH)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[5]C[5]3)(H)3	112.0510	0.000	1	112.0510	0.000	1	112.0510	0.000	1	112.9820	20.924	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	114.2107	1.550	4	114.2107	2.401	4	113.8579	3.283	12	113.6141	2.243	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	113.7625	2.275	6	113.7625	5.174	6	113.8579	3.283	12	113.6141	2.243	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	113.4385	1.462	2	113.4385	2.136	2	113.8579	3.283	12	113.6141	2.243	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){1|C<3>,2|H<1>,4|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N[5])(H)3	113.2470	0.000	1	113.1961	0.386	7	113.1961	0.386	7	113.6141	2.243	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2N[5])(H)3	111.8070	0.000	1	113.1961	0.386	7	113.1961	0.386	7	113.6141	2.243	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2N[5])(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2N[5])(H)3	113.4638	0.081	5	113.1961	0.386	7	113.1961	0.386	7	113.6141	2.243	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:3:4:	4:4:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C(C[5]C[5]2C)(OH)(H)2	114.3190	0.000	1	114.3190	0.000	1	114.3190	0.000	1	114.3190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[6a]-3:O[5]-2:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]Si[5,5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(O[5]Si[5,5])(C[5]N[5]CH)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]Si[5,5]CH)(CH3)(H){1|N<3>,1|O<2>,3|C<3>}	C[5](C[6a]C[6a]2)(O[5]Si[5,5])(C[5]N[5]CH)(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.9290	0.000	1	113.9290	0.000	1	113.9290	0.000	1	113.9290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]C[6a]H)(CCHH)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)2(C[5]C[5]CH)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]C[6a]H)(CCHH)(H){1|N<3>,7|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)2(C[5]C[5]CH){6|H<1>,7|C<3>}	C(C[5]C[5]2H)(CCH)(H)2	115.7460	0.000	1	115.7460	0.000	1	115.7460	0.000	1	115.7460	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	B[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]B[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](B[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]B[5]H)(C[5]C[5]HH)(CH3)(H){1|B<3>,1|H<1>,3|C<3>}	C[5](B[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|B<3>,2|F<1>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	114.0010	0.000	1	114.0010	0.000	1	114.0010	0.000	1	114.0010	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(H){2|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){4|C<3>,6|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.0310	0.000	1	112.0310	0.000	1	112.5210	0.480	2	112.5210	0.480	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(CHHO)(H)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(CHHO)(H){3|C<3>}	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(OH)(H)2	113.0110	0.000	1	113.0110	0.000	1	112.5210	0.480	2	112.5210	0.480	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]C[6a]H)(CCHH)(H)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]C[6a]H)(CCHH)(H){1|N<3>,7|C<3>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|N<3>,2|H<1>,6|C<3>}	C(C[5]C[5]2H)(CCH)(H)2	114.9340	0.000	1	114.9340	0.000	1	114.9340	0.000	1	114.9340	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5]2H)(COO)2(H)	114.4855	2.770	2	114.4855	7.671	2	114.4855	7.671	2	114.4855	7.671	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[5]H)(CCHH)(H){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5]2H)(CHHO)(H)2	114.8980	0.000	1	114.8980	0.000	1	114.8980	0.000	1	114.8980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CCCO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(C[5]C[5]CH)(H){1|O<2>,3|H<1>,5|C<3>}	C(C[5]C[5]2H)(CH3)2(OH)	113.0760	0.000	1	113.0760	0.000	1	113.0760	0.000	1	113.0760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]C[5])	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]C[5]){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	C(C[5]C[5]2H)(H)3	116.3630	0.000	1	116.3130	0.005	2	116.3130	0.005	2	116.3130	0.005	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]C[5])	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]C[5]){1|C<4>,4|C<3>,7|H<1>}	C(C[5]C[5]2H)(H)3	116.2630	0.000	1	116.3130	0.005	2	116.3130	0.005	2	116.3130	0.005	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CC[5a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CC[5a]HH)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>,2|F<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	112.9255	0.279	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	112.9255	0.279	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]HO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]HO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	111.9980	0.000	1	111.9980	0.000	1	111.9980	0.000	1	111.9980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(CC[6a]HN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(CC[6a]HN)(H){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	112.6715	0.060	2	112.6715	0.004	2	112.6715	0.004	2	112.1997	0.372	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	111.7280	0.471	2	111.7280	0.222	2	111.7280	0.222	2	112.1997	0.372	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	B[5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](B[5]C[5,5]C[6a]H)(C[5]N[5,5]HH)(CH3)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]B[5]CH)(H)2	C(C[5]B[5]C[5]H)(H)3	C[5](B[5]C[5,5]C[6a]H)(C[5]N[5,5]HH)(CH3)(H){1|N<3>,3|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[5]B[5]CH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5]B[5]C[5]H)(H)3	109.1857	0.215	3	109.1857	0.046	3	109.1857	0.046	3	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[5,6a]C[3,6]S[3])(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]CH)(H)2	C(C[5]C[3,5]C[5]H)(H)3	C[5](C[3,5]C[5,6a]C[3,6]S[3])(C[5]C[5,6a]HH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]CH)(H)2{1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C(C[5]C[3,5]C[5]H)(H)3	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,5,6]C[6,6])(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6])(C[5]C[5,5]CH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.8200	0.241	3	114.8200	0.058	3	114.2180	0.708	5	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5]CH)(H)2{1|O<1>,2|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	113.3150	0.000	2	113.3150	0.000	2	114.2180	0.708	5	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6a]C[3x6]H)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6a]C[3x6]H)(C[5]C[5,6a]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.8410	0.000	1	114.8410	0.000	1	114.6545	0.070	2	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.4680	0.000	1	114.4680	0.000	1	114.6545	0.070	2	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]S)(C[5]N[5,5]HH)(CH3)(H)	C[5](N[5,5]C[5,5,6]O[5])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,5,6]C[6]S)(C[5]N[5,5]HH)(CH3)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5,6]O[5])(C[5]C[5,6]CH)(H)2{1|H<1>,1|S<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.2310	0.174	2	114.2310	0.030	2	114.2310	0.030	2	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H){1|H<1>,1|O<1>,3|C<4>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	111.8720	0.000	1	112.9313	1.529	3	113.4280	2.006	4	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H){1|O<2>,2|H<1>,3|C<4>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.6320	0.000	1	112.9313	1.529	3	113.4280	2.006	4	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.2900	0.000	1	112.9313	1.529	3	113.4280	2.006	4	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]O)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]O)(C[5]N[5,6]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.9180	0.000	1	114.9180	0.000	1	113.4280	2.006	4	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)(H)	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)(H){1|C<3>,1|N<3>}	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]CH)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.6550	0.000	1	113.6550	0.000	1	113.6550	0.000	1	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]HH)(CH3)(H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]HH)(CH3)(H){1|C<3>,1|S<2>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]CH)(H)2{1|C<2>,1|C<4>,2|C<3>}	C(C[5]C[5]2H)(H)3	111.1870	0.000	1	111.1870	0.000	1	111.1870	0.000	1	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(H)3	112.7520	0.000	1	112.7520	0.000	1	113.2501	2.844	9	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	112.9868	1.894	4	112.6740	2.411	6	113.2501	2.844	9	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	112.0485	0.347	2	112.6740	2.411	6	113.2501	2.844	9	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.6630	0.000	1	114.6630	0.000	1	113.2501	2.844	9	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|B<3>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	115.7920	0.000	1	115.7920	0.000	1	113.2501	2.844	9	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(F)3	113.7810	0.000	1	113.7810	0.000	1	113.3910	0.160	3	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|C<3>,1|O<1>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	113.4110	0.000	1	113.1960	0.092	2	113.3910	0.160	3	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	112.9810	0.000	1	113.1960	0.092	2	113.3910	0.160	3	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)(H){1|C<3>,1|N<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]CH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.2370	0.000	1	113.2370	0.000	1	113.2370	0.000	1	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(CH3)(H)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(CH3)(H){2|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(H)2{1|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	114.2580	0.000	1	114.2580	0.000	1	114.2580	0.000	1	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(CH3)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	113.1500	0.000	1	113.1500	0.000	1	112.6575	0.485	2	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HS)(C[5]N[5]HH)(CH3)(H)	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HS)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>}	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(H)2{1|H<1>,1|S<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	112.1650	0.000	1	112.1650	0.000	1	112.6575	0.485	2	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5,6a]C[6a]B)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5,6a]C[6a]B)(C[5]C[5,6a]HH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CH)(H)2{1|B<4>,1|H<1>,3|C<3>}	C(C[5]C[5]P[5]H)(H)3	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	113.0852	2.901	36	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CC)(H)2	115.5135	2.344	2	115.5135	5.495	2	115.5135	5.495	2	113.7758	5.242	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CHHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CHHO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(OH)(H)2	112.0085	1.784	2	112.0085	3.183	2	112.6173	2.703	3	113.7758	5.242	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CHHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OC[5])(H)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CHHO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OC[5])(H)2	113.8350	0.000	1	113.8350	0.000	1	112.6173	2.703	3	113.7758	5.242	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:3:1:1:	B[3,5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](B[3,5]C[3,5]C[6a]B[3])(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[3,5]N[6])(C[5]B[3,5]CH)(H)2	C(C[5]B[3,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](B[3,5]C[3,5]C[6a]B[3])(C[5]C[5]HH)(CC[6a]HH)(H){1|N<3>,2|H<1>,4|C<3>}	C[5](C[5]C[3,5]N[6])(C[5]B[3,5]CH)(H)2{1|B<5>,1|C<3>,1|H<1>,2|C<4>}	C(C[5]B[3,5]C[5]H)(C[6a]C[6a]2)(H)2	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(NOO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHN)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(NOO)(H)	114.8520	1.319	2	114.8520	1.741	2	114.8520	1.741	2	114.8520	1.741	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	112.1750	0.000	1	116.2047	13.493	3	115.5800	10.556	4	114.7203	9.825	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	118.2195	1.621	2	116.2047	13.493	3	115.5800	10.556	4	114.7203	9.825	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	113.7060	0.000	1	113.7060	0.000	1	115.5800	10.556	4	114.7203	9.825	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCCN)(H)2	C[5](C[5]C[5,6a]HH)2(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCCN)(H)2	114.0588	4.034	4	114.0588	16.277	4	114.0588	16.277	4	114.7203	9.825	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]O)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|S<2>,3|C<3>}	C[5](C[5]C[5,5]O)(C[5]C[5]CH)(H)2{1|H<1>,1|S<2>,2|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	114.7203	9.825	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)(H)2	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	114.7203	9.825	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CCHO)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(OSi)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CH3)(OSi)(H)	114.8010	0.000	1	114.8010	0.000	1	114.8010	0.000	1	113.9743	0.881	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CCHO)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CCHO)(H){1|C<3>,1|N<2>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(H)2{2|N<2>,3|H<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	112.9540	0.000	1	112.9540	0.000	1	112.9540	0.000	1	113.9743	0.881	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CCHO)(H)	C[5](N[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CCHO)(H){1|C<3>,1|N<2>}	C[5](N[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(H)2{1|C<3>,1|N<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	114.1680	0.000	1	114.1680	0.000	1	114.1680	0.000	1	113.9743	0.881	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[4,5,5]O)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[4,5,5]O)(C[5]C[5,5]CH)(H)2{4|C<4>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	111.9900	0.000	1	111.9900	0.000	1	111.9900	0.000	1	113.1120	2.518	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2{1|Si<4>,1|H<1>,2|C<3>,2|F<1>}	C(C[5]C[5]2H)(CH3)2(H)	114.2340	0.000	1	114.2340	0.000	1	114.2340	0.000	1	113.1120	2.518	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(CH3)2(OH)	113.9580	0.365	2	113.9580	0.133	2	113.6310	0.387	3	113.6310	0.387	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CCCO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CH3)2(OH)	112.9770	0.000	1	112.9770	0.000	1	113.6310	0.387	3	113.6310	0.387	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5,5]HH)2(CC3)(H)	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,5]HH)2(CC3)(H){2|S<2>}	C[5](C[5,5]C[5,5]S[5])(C[5]C[5]CH)(H)2{1|C<3>,1|S<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)3	115.4105	0.346	2	115.4105	0.120	2	115.4105	0.120	2	115.4105	0.120	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	110.5375	0.285	2	110.5375	0.081	2	110.5375	0.081	2	110.5375	0.081	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:F-1:	N[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(CH3)(F)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CF)(O[5]C[5])(H)	C(C[5]C[5]2F)(H)3	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(CH3)(F){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CF)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>}	C(C[5]C[5]2F)(H)3	117.1140	0.000	1	117.1140	0.000	1	117.1140	0.000	1	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:F-1:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(F)	C[5](N[6a]C[6a]2)(C[5]C[5]CF)(O[5]C[5])(H)	C(C[5]C[5]2F)(H)3	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(F){1|C<4>,1|H<1>,2|C<3>}	C[5](N[6a]C[6a]2)(C[5]C[5]CF)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2F)(H)3	116.3880	0.000	1	116.3880	0.000	1	116.3880	0.000	1	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	114.9740	0.000	1	114.9740	0.000	1	114.5420	0.369	3	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	114.8050	0.000	1	114.8050	0.000	1	114.5420	0.369	3	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.8470	0.000	1	113.8470	0.000	1	114.5420	0.369	3	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(CF3)(H)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(CF3)(H){1|O<1>,2|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|S<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(F)3	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.9473	2.771	3	113.1778	2.108	16	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	113.3325	0.997	8	113.1778	2.108	16	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|Br<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	112.6767	1.343	3	113.1778	2.108	16	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	112.1565	0.947	2	113.1778	2.108	16	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	112.9580	0.000	1	114.2635	3.409	2	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	115.5690	0.000	1	114.2635	3.409	2	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]Si[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)(H){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]Si[5])(H){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	112.8280	0.000	1	112.8280	0.000	1	113.2737	2.074	19	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:Se[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(Se[5]P[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H){1|Se<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(Se[5]P[5])(H){1|Se<1>,1|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]PdC)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[6a]O[5]H)(N[5]C[5]PdC)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(O[5]C[5])(H){1|Pd<4>,1|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	113.1475	0.098	2	113.1475	0.010	2	113.1475	0.010	2	113.5324	2.625	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(CC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CC)(H)2	113.0665	0.306	2	113.0665	0.094	2	113.0665	0.094	2	113.7250	0.732	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2H)(OC)(H)2	113.2020	0.000	1	114.1640	0.694	3	114.1640	0.694	3	113.7250	0.732	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){2|C<3>,6|H<1>}	C(C[5]C[5]2H)(OC)(H)2	114.6450	0.000	2	114.1640	0.694	3	114.1640	0.694	3	113.7250	0.732	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHOO)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(OC)2(H)	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	116.6600	0.000	1	116.6600	0.000	1	116.6600	0.000	1	116.5045	0.048	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(NCS)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHN)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2H)(NCS)(H)2	116.3490	0.000	1	116.3490	0.000	1	116.3490	0.000	1	116.5045	0.048	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC[6a])(H)	C(C[5]C[5]2H)(COO)(NOO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHN)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(OC[6a])(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(NOO)(H)	111.9775	0.076	2	111.9775	0.006	2	111.9775	0.006	2	111.9775	0.006	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[3,5]C[5])(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[3,5]C[5])(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	111.9654	0.432	5	111.9654	0.186	5	111.9654	0.186	5	112.3188	0.899	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(CHHO)(H)2	114.0860	0.000	1	114.0860	0.000	1	114.0860	0.000	1	112.3188	0.899	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5a]O[5]H)(C[5]C[5]ReH)(CCHO)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5a]O[5]H)(C[5]C[5]ReH)(CCHO)(H){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5a]C[5a]O[5a])(C[5]C[5]CH)(O[5]C[5])(H){1|Re<7>,1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	112.4450	0.000	1	112.4450	0.000	1	112.4450	0.000	1	112.4450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:1:	4:4:3:2:	C[5]-4:C[5]-4:C-4:H-1:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H)	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CH3)(COO)(OH)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[5]C[5]2H)(CH3)(COO)(OH)	114.4550	0.000	1	114.4550	0.000	1	114.4550	0.000	1	114.4550	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C-2:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CN)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CN)2{2|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	116.1315	0.463	2	116.1315	0.215	2	116.1315	0.215	2	116.1315	0.215	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(CH3)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(CH3){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)(H){3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	114.7120	0.000	1	114.7120	0.000	1	114.7120	0.000	1	114.7120	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]HO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]HO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	115.1110	0.000	1	115.1110	0.000	1	115.1110	0.000	1	113.1910	5.018	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HO)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]H)(H){3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	113.1910	5.018	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	113.7320	0.000	1	113.7320	0.000	1	113.7320	0.000	1	113.1910	5.018	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	3:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H){1|S<4>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	114.0290	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(CH3)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(CH3)(H){2|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CN[5]O)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]OsC)(C[5]C[5,6]CH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCP)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]OsC)(C[5]C[5,6]CH)(CH3)(H){2|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCP)(H){1|Os<8>,1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	116.4760	0.000	1	116.4760	0.000	1	116.4760	0.000	1	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H){1|I<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	110.4845	0.013	2	110.4845	0.000	2	112.8285	7.452	4	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HO)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCH)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.1725	0.616	2	115.1725	0.379	2	112.8285	7.452	4	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.2700	0.000	1	114.2700	0.000	1	114.2700	0.000	1	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]HH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]O[5]HH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]O)(H){1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.9760	0.000	1	114.9760	0.000	1	114.9760	0.000	1	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2H)(H)3	115.4868	0.208	5	115.4868	0.043	5	115.4868	0.043	5	114.4556	3.652	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	C(C[5]C[5]2H)(OS)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CHHO)(H){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(OS)(H)2	113.2395	0.394	2	113.2395	0.155	2	112.0627	4.232	3	113.3197	9.143	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O[5]H)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]C)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O[5]H)(CHHO)(H){1|H<1>,2|C<3>,3|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]C)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	109.7090	0.000	1	109.7090	0.000	1	112.0627	4.232	3	113.3197	9.143	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[6a]C[5]H)(C[5]C[5]FF)(CHHO)(H)	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]H)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]N[6a]C[5]H)(C[5]C[5]FF)(CHHO)(H){2|C<3>,2|H<1>}	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]H)(H){1|C<3>,1|N<3>,1|O<1>,2|F<1>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	117.0910	0.000	1	117.0910	0.000	1	117.0910	0.000	1	113.3197	9.143	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHOO)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)(H){2|C<3>,5|H<1>}	C(C[5]C[5]2H)(OC)2(H)	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	113.6335	12.980	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[5,6]CS)(C[5]N[5,6]CH)(CHOO)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[5,6]CS)(C[5]N[5,6]CH)(CHOO)(H){1|H<1>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|S<3>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(OC)2(H)	111.0860	0.000	1	111.0860	0.000	1	111.0860	0.000	1	113.6335	12.980	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.2280	0.000	1	115.2280	0.000	1	115.2280	0.000	1	115.2280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	117.1100	0.000	2	117.1100	0.000	2	117.1100	0.000	2	117.1100	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H)	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2O)(CH3)3	115.6040	0.000	1	115.6040	0.000	1	115.6040	0.000	1	115.6040	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:3:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-3:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H){2|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	111.5990	0.000	1	111.5990	0.000	1	111.5990	0.000	1	111.5990	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(CC[6a]HN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(CC[6a]HN)(H){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]CH)(H){5|C<3>,6|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	114.6405	0.709	2	114.6405	0.503	2	114.6405	0.503	2	114.6405	0.503	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	3:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H){1|S<4>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]HH)(H){1|S<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(H)3	124.2910	0.000	1	124.2910	0.000	1	118.0000	14.929	5	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.6620	0.000	1	113.6620	0.000	1	118.0000	14.929	5	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	117.2710	0.000	1	117.3490	0.024	3	118.0000	14.929	5	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHN)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	117.3880	0.199	2	117.3490	0.024	3	118.0000	14.929	5	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[6]C[6]N[6])(C[5]C[5]CH)2(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[6]C[6]N[6])(C[5]C[5]CH)2(H){2|C<3>,6|H<1>}	C(C[5]C[5]2H)(H)3	116.1145	1.210	2	116.1145	1.464	2	116.1145	1.464	2	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CClHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CClHH)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H){1|O<2>,1|S<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(Cl)(H)2	111.0230	0.000	1	111.0230	0.000	1	111.0230	0.000	1	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)(H){1|O<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<2>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	113.6505	0.371	2	113.6505	0.138	2	113.6505	0.138	2	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(CH3)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CHHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(CH3)(H){1|H<1>,2|C<4>}	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CHHS)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.3970	0.000	1	114.3970	0.000	1	114.3970	0.000	1	115.9045	11.962	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CHHO)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CHHO)(H){1|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2H)(OH)(H)2	115.2560	0.487	4	115.2560	0.237	4	115.2560	0.237	4	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CHHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(OC[5])(H)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CHHO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(OC[5])(H)2	117.1890	0.000	1	117.1890	0.000	1	117.1890	0.000	1	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]O)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHHO)(H){1|N<2>,1|O<1>,3|C<3>}	C[5](C[5]C[5,5]O)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|N<2>,2|C<3>}	C(C[5]C[5]2H)(OH)(H)2	113.0170	0.000	1	113.0170	0.000	1	113.0170	0.000	1	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2H)(OH)(H)2	111.1800	0.447	2	111.1800	0.200	2	111.2700	0.124	3	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CHHO)(H){3|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2H)(OH)(H)2	111.4500	0.000	1	111.4500	0.000	1	111.2700	0.124	3	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CHHO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]HH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CHHO)(H){3|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]HH)(H){4|C<3>,4|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H)	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H){2|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(OH)(H)2	109.1370	0.000	1	109.1370	0.000	1	109.1370	0.000	1	113.3335	6.180	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHN)(H){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(H){2|C<3>,6|H<1>}	C(C[5]C[5]2H)(NCH)(H)2	110.6980	0.000	1	110.6980	0.000	1	110.6980	0.000	1	110.6980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(COO)2(H)	115.2540	1.099	2	115.2540	1.207	2	115.2540	1.207	2	115.2540	1.207	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:S-4:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(CHHS)(H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H)	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(CHHS)(H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H){2|C<3>,3|C<4>}	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	110.8980	0.000	1	110.8980	0.000	1	110.8980	0.000	1	113.2165	7.202	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[5]H)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[5]H)(CCHH)(H){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]C[5]CH)(H){1|C<4>,1|O<2>,4|C<3>,5|H<1>}	C(C[5]C[5]2H)(CHHO)(H)2	117.0650	0.000	1	117.0650	0.000	1	117.0650	0.000	1	113.2165	7.202	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]2H)(NCHH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CHHN)(H){1|C<2>,1|N<3>,4|H<1>}	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C(C[5]C[5]2H)(NCHH)(H)2	112.8040	0.000	1	112.8040	0.000	1	112.8040	0.000	1	113.2165	7.202	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]2H)(NCCH)(H)2	C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CHHN)(H){2|C<3>,4|H<1>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]C[5]HH)(H){1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5]2H)(NCCH)(H)2	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	113.2165	7.202	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H)	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H){2|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CH3)(H){1|Br<1>,1|O<2>,3|C<3>}	C(C[5]C[5]2H)(CH3)(OC)(H)	110.1060	0.000	1	110.1060	0.000	1	110.1060	0.000	1	110.1060	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[6a]C[6,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	116.6215	0.120	2	116.6215	0.014	2	116.6215	0.014	2	116.6215	0.014	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	112.0685	0.134	2	112.0685	0.018	2	112.0685	0.018	2	112.0685	0.018	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]HH)(CH3)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5a]CC)(C[5]C[5,5a]HH)(CH3)(H){1|C<3>,1|S<2>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN){1|C<3>,1|S<2>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.1500	0.000	1	113.1500	0.000	1	113.1500	0.000	1	113.1500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:2:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CHHO)(H){2|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.6200	0.000	1	112.6200	0.000	1	112.6200	0.000	1	112.6200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H)	C[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)2(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H){1|N<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)2(OH){1|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO)	C(C[5]C[5]2H)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]C[5]2H)(CN[5]HH)(H)2	120.6360	1.205	2	120.6360	1.452	2	120.6360	1.452	2	120.6360	1.452	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CH3)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	121.4340	0.000	1	121.4340	0.000	1	119.2610	9.444	2	117.9463	9.907	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CH3)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	117.0880	0.000	1	117.0880	0.000	1	119.2610	9.444	2	117.9463	9.907	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){2|C<3>,6|H<1>}	C(C[5]C[5]2H)(H)3	115.3170	0.000	1	115.3170	0.000	1	115.3170	0.000	1	117.9463	9.907	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CHHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHO)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]HH)(CHHO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CHHO)2{2|C<3>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	116.6835	1.211	2	116.6835	1.467	2	116.6835	1.467	2	116.6835	1.467	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	3:4:4:4:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CH3)(CCH)(H)	116.3980	0.000	1	116.3980	0.000	1	116.3980	0.000	1	116.3980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.6120	0.000	1	114.3263	4.847	6	114.3263	4.847	6	114.3263	4.847	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.4502	1.684	4	114.3263	4.847	6	114.3263	4.847	6	114.3263	4.847	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	111.5450	0.000	1	114.3263	4.847	6	114.3263	4.847	6	114.3263	4.847	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClHH)(H)	C[5](C[5]C[4,5]CH)(O[5]C[4,5])(H)2	C(C[5]C[4,5]C[5]H)(Cl)(H)2	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClHH)(H){1|C<3>,1|N<3>,1|O<1>}	C[5](C[5]C[4,5]CH)(O[5]C[4,5])(H)2{1|Cl<1>,1|N<3>,2|C<3>}	C(C[5]C[4,5]C[5]H)(Cl)(H)2	115.1780	0.000	1	115.1780	0.000	1	115.1780	0.000	1	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]HH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	111.6580	0.000	1	111.6580	0.000	1	111.6580	0.000	1	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]O[5]HH)(CH3)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{1|Cr<9>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	113.3020	0.182	2	113.3020	0.033	2	114.3514	1.821	5	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	113.5360	0.000	1	114.8025	3.208	2	114.3514	1.821	5	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(H){2|H<1>,3|C<4>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	116.0690	0.000	1	114.8025	3.208	2	114.3514	1.821	5	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]O[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	115.5480	0.000	1	115.5480	0.000	1	114.3514	1.821	5	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-2:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5])(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5])(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5,6])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]O[5]HH)(CH3)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,6])(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	114.3055	0.251	2	114.3055	0.063	2	113.4515	2.078	8	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	112.6945	3.130	2	112.9270	5.062	3	113.4515	2.078	8	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H){2|C<3>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	113.3920	0.000	1	112.9270	5.062	3	113.4515	2.078	8	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	112.8340	0.318	2	112.8340	0.101	2	113.4515	2.078	8	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]O[5]HH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	114.5520	0.000	1	114.5520	0.000	1	113.4515	2.078	8	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[4,5]CH)(C[5]S[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(S[5]C[4,5])(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[4,5]CH)(C[5]S[5]HH)(CF3)(H){2|C<4>}	C[5](C[5]C[5]CH)(S[5]C[4,5])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2H)(F)3	110.5930	0.000	1	110.5930	0.000	1	111.4910	1.613	2	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CF3)(H){2|C<3>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2H)(F)3	112.3890	0.000	1	112.3890	0.000	1	111.4910	1.613	2	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:1:1:1:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]B[5,5,6]C[5]B)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]N[5,5]CH)(O[5]B[5,5,6])(H)2	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]B[5,5,6]C[5]B)(C[5]O[5]HH)(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[5](C[5]N[5,5]CH)(O[5]B[5,5,6])(H)2{1|B<4>,1|C<4>,1|N<4>,1|O<2>}	C(C[5]N[5,5]C[5]H)(H)3	116.3480	0.000	1	116.3480	0.000	1	116.3480	0.000	1	113.5863	2.785	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	112.7950	0.000	1	112.7950	0.000	1	112.7950	0.000	1	113.1050	5.523	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(OC)(H)2	109.8790	0.000	1	109.8790	0.000	1	112.5320	9.447	4	113.1050	5.523	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(OC)(H)2	115.1825	0.490	2	115.1825	0.240	2	112.5320	9.447	4	113.1050	5.523	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(OS)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(OS)(H)2	109.8840	0.000	1	109.8840	0.000	1	112.5320	9.447	4	113.1050	5.523	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]S[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]S[5]HH)(CHHO)(H){1|H<1>,1|N<3>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{1|H<1>,1|N<3>,2|F<1>}	C(C[5]C[5]2H)(OH)(H)2	114.4060	0.000	2	114.4060	0.000	2	114.4060	0.000	2	113.1050	5.523	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5])(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	114.9330	0.000	1	114.9330	0.000	1	114.9330	0.000	1	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CC[6a]HH)(H){2|C<4>,2|H<1>,2|O<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	113.7670	0.000	1	113.7670	0.000	1	113.7670	0.000	1	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:B[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]H)(B[5]O[5]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(B[5]O[5]2)(H)2	115.0670	0.000	1	115.0670	0.000	1	115.0670	0.000	1	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	110.1820	0.000	1	110.1820	0.000	1	112.0560	7.024	2	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	113.9300	0.000	1	113.9300	0.000	1	112.0560	7.024	2	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHN)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(NOO)(H)2	113.9060	0.000	1	113.9060	0.000	1	113.9060	0.000	1	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CN[5]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CN[5]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{4|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	112.7780	0.000	1	112.7780	0.000	1	112.7780	0.000	1	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]S[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]S[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(COO)(H)2	111.5330	0.000	1	111.5330	0.000	1	112.2330	0.980	2	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.9330	0.000	1	112.9330	0.000	1	112.2330	0.980	2	113.2254	2.497	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	111.9610	0.734	2	111.9610	0.539	2	111.9610	0.539	2	113.7016	3.911	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,3|H<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	112.0003	0.856	3	112.0003	0.733	3	112.0003	0.733	3	113.7016	3.911	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	116.3120	0.000	1	116.3120	0.000	1	114.8128	3.879	5	113.7016	3.911	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(CH3)(H)2	114.4380	2.058	4	114.4380	4.236	4	114.8128	3.879	5	113.7016	3.911	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:1:1:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,5]C[5,5]B[5]H)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2	C(C[5]N[5,5]C[5]H)(CCCH)(H)2	C[5](N[5,5]C[5,5]B[5]H)(C[5]O[5]HH)(CCHH)(H){1|H<1>,2|C<3>,2|O<2>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(H)2{1|B<4>,1|C<3>,2|H<1>}	C(C[5]N[5,5]C[5]H)(CCCH)(H)2	115.2160	0.000	2	115.2160	0.000	2	115.2160	0.000	2	113.7016	3.911	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CH3)(CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CH3)(CC)(H)	113.0865	0.226	4	113.0865	0.051	4	113.0865	0.051	4	112.8004	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	111.6560	0.000	1	111.6560	0.000	1	111.6560	0.000	1	112.8004	0.447	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCHN)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]2H)(CHHO)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCHN)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CHHO)(NCH)(H)	112.1990	0.000	1	112.1990	0.000	1	112.1990	0.000	1	112.1990	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[3]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(H)2	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(H)2{1|C<3>,3|H<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	114.2145	2.343	2	114.2145	5.488	2	114.2145	5.488	2	114.8380	3.910	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](N[5]C[5]PdH)(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(H)2	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5]PdH)(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|Pd<4>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)2(H)	116.0850	0.000	1	116.0850	0.000	1	116.0850	0.000	1	114.8380	3.910	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.0180	0.333	3	112.0180	0.111	3	112.0180	0.111	3	112.0180	0.111	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]O[5]HO)(CH3)(H)	C[5](C[5]C[5,6]CH)(O[5]N[5,6])(OC)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]O[5]HO)(CH3)(H){1|O<2>,2|C<3>}	C[5](C[5]C[5,6]CH)(O[5]N[5,6])(OC)(H){1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	112.0750	0.000	1	112.0750	0.000	1	112.0750	0.000	1	113.4250	5.792	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.8750	2.734	3	113.8750	7.473	3	113.8750	7.473	3	113.4250	5.792	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:3:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[3,5]CH)(O[5]C[3,5])(OC)(H)	C(C[5]C[3,5]C[5]H)(COO)(H)2	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCHH)(H){3|H<1>}	C[5](C[5]C[3,5]CH)(O[5]C[3,5])(OC)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[3,5]C[5]H)(COO)(H)2	110.2340	0.000	1	110.2340	0.000	1	110.2340	0.000	1	113.0590	6.357	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(OC)(H)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CCHH)(H){1|N<3>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	115.0810	0.000	1	115.0810	0.000	1	115.0810	0.000	1	113.0590	6.357	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	113.8620	0.000	1	113.8620	0.000	1	113.8620	0.000	1	113.0590	6.357	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:3:3:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCCH)(H)	C[5](C[5]C[3,5]CH)(O[5]C[3,5])(OC)(H)	C(C[5]C[3,5]C[5]H)(COO)2(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCCH)(H){3|H<1>}	C[5](C[5]C[3,5]CH)(O[5]C[3,5])(OC)(H){1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[3,5]C[5]H)(COO)2(H)	109.6190	0.000	1	109.6190	0.000	1	109.6190	0.000	1	109.6190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(ON)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(ON)(H){4|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	113.5130	0.000	1	113.5130	0.000	1	114.7975	3.300	2	114.7975	3.300	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	116.0820	0.000	1	116.0820	0.000	1	114.7975	3.300	2	114.7975	3.300	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]O[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]2H)(C[5]O[5]HO)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(OH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CH3)2(H)	111.7800	0.000	1	111.7800	0.000	1	112.6690	1.581	2	112.6690	1.581	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OC)(H)	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OC)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	113.5580	0.000	1	113.5580	0.000	1	112.6690	1.581	2	112.6690	1.581	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:4:4:4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CC3)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(OC)(H)	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CC3)(H){1|C<3>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)3	117.0766	1.628	5	117.0766	2.652	5	117.0766	2.652	5	117.1263	1.790	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:2:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:S-4:S-4:	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(OC[6])(H)	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(OC[6])(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	117.2505	0.305	2	117.2505	0.093	2	117.2505	0.093	2	117.1263	1.790	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(H){1|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	111.6940	0.000	1	111.6940	0.000	1	111.6940	0.000	1	112.9097	10.280	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	110.4890	0.000	1	110.4890	0.000	1	113.5175	18.344	2	112.9097	10.280	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5a]O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5a]O)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.5460	0.000	1	116.5460	0.000	1	113.5175	18.344	2	112.9097	10.280	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HN)(CHHS)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(NOO)(H)	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HN)(CHHS)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(NOO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	111.8260	0.000	1	111.8260	0.000	1	111.8260	0.000	1	112.5307	1.722	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:Si-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CSiHH)(H)	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CCH)(H)	C(C[5]C[5,6]C[5]H)(SiC[6a]CC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CH)(CSiHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]H)(SiC[6a]CC)(H)2	113.0200	0.000	1	113.0200	0.000	1	113.0200	0.000	1	112.5307	1.722	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	111.8517	0.842	3	111.8517	0.708	3	112.5845	2.620	4	112.5307	1.722	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CN[6]O)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CN[6]O)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CH3)(H)2	114.7830	0.000	1	114.7830	0.000	1	112.5845	2.620	4	112.5307	1.722	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	113.9700	0.000	1	113.9700	0.000	1	113.9700	0.000	1	114.6320	0.615	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(CClHH)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H){1|H<1>}	C[5](C[5]C[5]CH)(O[5]N[5])(CClHH)(H){1|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	114.9630	0.757	2	114.9630	0.572	2	114.9630	0.572	2	114.6320	0.615	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(H){2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]H)(H)3	114.8440	0.000	1	114.8440	0.000	1	114.8440	0.000	1	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CBrHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CBrHH)(H){1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	116.0960	0.000	1	116.0960	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6]H)(C[5]O[5]CH)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.2580	0.000	1	111.2580	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.2130	0.000	1	114.2130	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|S<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.6280	0.000	1	113.6280	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.6330	0.000	1	116.6330	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|H<1>,1|N<2>,1|O<1>}	C(C[5]C[5]2H)(H)3	115.8270	0.000	1	115.8270	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<4>,1|O<1>}	C(C[5]C[5]2H)(H)3	111.3670	0.000	1	111.3670	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.5995	1.889	2	114.1492	2.996	4	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.6990	2.052	2	114.1492	2.996	4	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HP)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HP)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,1|P<4>}	C(C[5]C[5]2H)(H)3	113.7600	0.000	1	113.7600	0.000	1	114.1149	3.479	12	114.1710	3.230	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHO)(H)	C(C[5]C[5,5]C[5]H)(OS)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]H)(OS)(H)2	111.1560	0.000	1	111.1560	0.000	1	111.1560	0.000	1	115.0113	11.481	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CHHO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,5])(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(OC)(H)2	116.3620	0.000	1	116.3620	0.000	1	116.9390	0.666	2	115.0113	11.481	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]N[5])(CHHO)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(CHHO)(H){3|C<3>}	C[5](C[5]C[5]CH)(O[5]N[5])(CHHO)(H){1|H<1>,2|C<3>}	C(C[5]C[5]2H)(OH)(H)2	117.5160	0.000	1	117.5160	0.000	1	116.9390	0.666	2	115.0113	11.481	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	113.2110	8.938	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCO)(H)2	115.3250	0.000	1	115.3250	0.000	1	115.3250	0.000	1	113.2110	8.938	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:2:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H)	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	115.0610	0.593	3	115.0610	0.351	3	115.0610	0.351	3	115.0610	0.351	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[3]-4:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H)	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CC[3]HH)(H)	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CC[3]HH)(H){1|O<1>,2|C<4>}	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	112.1300	0.000	1	112.1300	0.000	1	112.1300	0.000	1	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	116.5410	0.000	1	116.5410	0.000	1	116.5410	0.000	1	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHO)(H)2	113.6380	0.000	1	113.6380	0.000	1	114.4848	8.311	5	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.8830	0.000	1	116.8830	0.000	1	114.4848	8.311	5	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHO)(H)2	109.9790	0.000	1	109.9790	0.000	1	114.4848	8.311	5	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.9350	0.000	1	114.9350	0.000	1	114.4848	8.311	5	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	116.9890	0.000	1	116.9890	0.000	1	114.4848	8.311	5	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	115.0050	0.000	1	115.0050	0.000	1	115.0050	0.000	1	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CHHS)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CHHS)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(SC[6a]OO)(H)2	110.6780	0.000	1	110.6780	0.000	1	110.6780	0.000	1	114.0864	7.044	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHO)(OH)(H)	112.3935	0.179	2	112.3935	0.032	2	112.3935	0.032	2	118.0046	13.593	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	119.0903	1.817	6	119.0903	3.302	6	119.6077	4.625	7	118.0046	13.593	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	122.7120	0.000	1	122.7120	0.000	1	119.6077	4.625	7	118.0046	13.593	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(H){1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CH3)2(H)	112.3860	0.000	1	112.3860	0.000	1	112.3860	0.000	1	112.3860	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CC)(CH3)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CC)(CH3)(H){1|H<1>,4|C<4>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.5990	0.000	1	115.5990	0.000	1	115.5990	0.000	1	115.5732	0.334	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OC)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H){1|C<3>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OC){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	115.3210	0.080	3	115.3210	0.006	3	115.5710	0.364	12	115.5732	0.334	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H){1|C<3>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,5])(CH3)(OH){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	114.7420	0.000	1	114.7420	0.000	1	115.5710	0.364	12	115.5732	0.334	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.6113	0.170	3	115.6113	0.029	3	115.5710	0.364	12	115.5732	0.334	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.8626	0.811	5	115.8626	0.658	5	115.5710	0.364	12	115.5732	0.334	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H){1|H<1>,4|C<4>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	117.3100	0.000	1	117.3100	0.000	1	117.3100	0.000	1	116.8825	0.366	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.4550	0.000	1	116.4550	0.000	1	116.4550	0.000	1	116.8825	0.366	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(OH)(H)2	116.1585	0.415	2	116.1585	0.172	2	116.1585	0.172	2	116.1585	0.172	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{2|C<4>,2|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	114.7490	0.000	1	114.7490	0.000	1	114.7490	0.000	1	113.8783	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	112.8350	0.000	2	112.8350	0.000	2	113.9545	1.745	4	113.8783	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CC[6]H)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[6]H)(H)2	115.0740	0.472	2	115.0740	0.223	2	113.9545	1.745	4	113.8783	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CHHN)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CHHN)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(NOO)(H)2	112.7030	0.000	1	112.7030	0.000	1	112.7030	0.000	1	113.8783	1.480	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[3x5])(CH3)2	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C[5](C[5]C[5,5]CH)(O[5]C[3x5])(CH3)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	114.0220	0.000	1	114.0220	0.000	1	115.1392	1.153	12	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	117.4820	0.000	1	117.4820	0.000	1	115.1392	1.153	12	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	115.4370	0.000	1	115.4370	0.000	1	115.1392	1.153	12	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	114.2773	0.355	3	114.2773	0.126	3	115.1392	1.153	12	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CH3)2{2|C<4>,2|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	116.4680	0.000	1	116.4680	0.000	1	115.1392	1.153	12	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	115.0858	0.633	5	115.0858	0.400	5	115.1392	1.153	12	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	115.0080	0.000	1	115.0080	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2{1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]2H)(CCHH)(H)2	117.5540	0.000	1	117.5540	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.6460	0.194	2	117.6460	0.038	2	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	115.9910	0.450	2	115.9910	0.202	2	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	117.4560	0.000	1	117.4560	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CCHH)(H)2	114.8310	0.000	1	114.8310	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CHHO)(CH3){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	115.6750	0.000	1	115.6750	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	118.5370	0.000	1	118.5370	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	118.2630	0.000	1	118.2630	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.1160	0.000	1	115.1160	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(CH3)	C(C[5]C[5]2H)(CHHI)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CHHI)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CHHI)(H)2	116.5000	0.000	1	116.5000	0.000	1	116.6318	1.671	13	115.9154	1.943	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CHHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	118.3350	0.000	1	118.3350	0.000	1	118.3350	0.000	1	118.3350	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	121.4540	0.730	3	121.4540	0.533	3	121.4540	0.533	3	121.4540	0.533	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:3:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:C-2:	C[5](C[5]C[5]HH)2(CC[6a]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	C[5](C[5]C[5]HH)2(CC[6a]2C)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{4|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	115.7365	1.392	2	115.7365	1.938	2	115.7365	1.938	2	115.1820	1.892	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:3:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]2O)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	114.0730	0.000	1	114.0730	0.000	1	114.0730	0.000	1	115.1820	1.892	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:F-1:F-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CC[5a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(F)2	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CC[5a]HH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(F)2{1|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	117.6920	0.000	1	117.6920	0.000	1	117.6920	0.000	1	113.8384	8.313	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	111.7680	0.000	1	111.7680	0.000	1	111.7680	0.000	1	113.8384	8.313	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:Br-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H){1|O<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	116.1940	0.000	1	116.1940	0.000	1	116.1940	0.000	1	113.8384	8.313	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]SiH)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]SiH)(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|Si<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	111.7690	0.006	2	111.7690	0.000	2	111.7690	0.000	2	113.8384	8.313	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	114.0780	0.000	1	114.0780	0.000	1	112.6855	3.878	2	112.5287	2.013	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HO)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	111.2930	0.000	1	111.2930	0.000	1	112.6855	3.878	2	112.5287	2.013	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(ON[5a])(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(ON[5a])(H)	112.2150	0.000	1	112.2150	0.000	1	112.2150	0.000	1	112.5287	2.013	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	114.1840	0.000	1	114.1840	0.000	1	114.1840	0.000	1	114.1840	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	3:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5](C[5]C[5]HH)2(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]HH)2(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	113.8310	0.000	1	113.8310	0.000	1	113.8310	0.000	1	113.8310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:Br-1:Br-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]Br2)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]O)(Br)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]Br2)(CH3)(H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]O)(Br)2{2|C<4>,2|H<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	116.8700	0.000	1	116.8700	0.000	1	116.8700	0.000	1	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]H)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,6|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]H)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	113.1210	0.000	1	113.1210	0.000	1	113.1210	0.000	1	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:Cl-1:Cl-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]Cl2)(CClHH)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(Cl)2	C(C[5]C[5,5]C[5]H)(Cl)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]Cl2)(CClHH)(H){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(Cl)2{1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(Cl)(H)2	114.1150	0.000	2	114.1150	0.000	2	114.1150	0.000	2	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[3x5]O)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5,5]CH)(C[5]C[3x5]O)(H)2{1|C<4>,1|H<1>,2|N<3>}	C(C[5]C[5,5]C[5]H)(H)3	111.2590	0.000	1	111.2590	0.000	1	113.5603	6.026	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(CH3)(H){1|N<3>,2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CH)(C[5]O[5]O)(H)2{2|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	116.5825	0.004	2	116.5825	0.000	2	113.5603	6.026	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	112.6245	1.741	4	112.6245	3.031	4	113.5603	6.026	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.7070	0.000	1	114.9330	0.102	2	114.3060	1.230	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	115.1590	0.000	1	114.9330	0.102	2	114.3060	1.230	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.0520	0.000	1	113.0520	0.000	1	114.3060	1.230	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	115.1620	0.000	1	115.2487	1.039	6	115.0790	1.067	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2{3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.4010	0.000	1	115.2487	1.039	6	115.0790	1.067	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.8907	0.159	3	115.2487	1.039	6	115.0790	1.067	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(H)2{3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	117.2570	0.000	1	115.2487	1.039	6	115.0790	1.067	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.0610	0.000	1	114.0610	0.000	1	115.0790	1.067	7	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]N[5]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(H)2{1|Cr<9>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	113.8660	0.000	1	113.8660	0.000	1	112.3700	4.476	2	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(N[5]C[5]C)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5]C)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	110.8740	0.000	1	110.8740	0.000	1	112.3700	4.476	2	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CF3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(F)3	110.2200	0.000	1	110.2200	0.000	1	111.4020	1.632	5	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|O<2>,2|C<4>}	C(C[5]C[5]2H)(F)3	111.7610	2.165	2	111.7610	4.688	2	111.4020	1.632	5	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|O<1>,1|S<4>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]2H)(F)3	111.4380	0.000	1	111.4380	0.000	1	111.4020	1.632	5	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(CF3)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(F)3	111.8300	0.000	1	111.8300	0.000	1	111.4020	1.632	5	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	113.7290	0.515	3	113.7290	0.265	3	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2H)(H)3	112.4500	0.000	1	112.4500	0.000	1	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(H)3	116.4010	0.000	1	112.8915	24.633	2	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	109.3820	0.000	1	112.8915	24.633	2	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)2(CH3)(H){2|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.1580	0.055	2	111.1580	0.003	2	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	113.7853	2.567	3	113.7853	6.592	3	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2H)(H)3	110.8900	0.000	1	110.8900	0.000	1	112.8318	4.820	12	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]Cl2)(C[5]N[5]HH)(CClHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]Cl2)(C[5]N[5]HH)(CClHH)(H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{2|Cl<1>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(Cl)(H)2	116.3595	0.499	2	116.3595	0.249	2	115.4007	2.882	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CClHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CClHH)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(Cl)(H)2	113.4830	0.000	1	113.4830	0.000	1	115.4007	2.882	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(F)3	112.8210	0.000	1	112.8210	0.000	1	112.6253	0.395	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]O)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	113.1330	0.000	1	113.1330	0.000	1	112.6253	0.395	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|O<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(F)3	111.9220	0.000	1	111.9220	0.000	1	112.6253	0.395	3	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5]2H)(H)3	112.5410	0.000	1	112.5410	0.000	1	113.2036	1.304	9	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.0530	0.000	1	113.0530	0.000	1	113.2036	1.304	9	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	112.3540	0.611	3	112.3540	0.374	3	113.2036	1.304	9	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	113.7085	0.039	2	114.3903	1.395	3	113.2036	1.304	9	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.7540	0.000	1	114.3903	1.395	3	113.2036	1.304	9	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2H)(H)3	113.0050	0.000	1	113.0050	0.000	1	113.2036	1.304	9	113.4592	3.731	55	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(H){1|C<3>,4|C<4>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	111.2060	0.000	1	111.2060	0.000	1	111.2060	0.000	1	112.5605	3.909	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]N[6a]C[5]H)(C[5]C[5]FF)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(F)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]N[6a]C[5]H)(C[5]C[5]FF)(CHHO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(F)2{1|N<3>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	115.4980	0.000	1	115.4980	0.000	1	115.4980	0.000	1	112.5605	3.909	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(OH)(H)2	111.6940	0.000	1	111.6940	0.000	1	111.6940	0.000	1	112.5605	3.909	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHO)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(OC)(H)2	111.8440	0.000	1	111.8440	0.000	1	111.8440	0.000	1	112.5605	3.909	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CHOO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CHOO)(H){1|C<3>,1|O<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(OC)2(H)	112.0750	0.000	1	112.0750	0.000	1	112.0160	0.446	3	112.0160	0.446	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHOO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHOO)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(OC)2(H)	112.6520	0.000	1	112.6520	0.000	1	112.0160	0.446	3	112.0160	0.446	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHOO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHOO)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(OC)2(H)	111.3210	0.000	1	111.3210	0.000	1	112.0160	0.446	3	112.0160	0.446	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<4>,6|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	114.4290	0.000	1	114.4290	0.000	1	114.4290	0.000	1	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	113.2050	0.000	1	113.2050	0.000	1	112.6425	0.633	2	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	112.0800	0.000	1	112.0800	0.000	1	112.6425	0.633	2	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{1|C<3>,2|C<2>}	C(C[5]C[5]2H)(COO)(H)2	113.6530	0.634	2	113.6530	0.401	2	113.6530	0.401	2	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(NCS)(H)2	C[5](C[5]C[5]HH)2(CHHN)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(NCS)(H)2	110.9685	0.279	2	110.9685	0.078	2	110.9685	0.078	2	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	112.0920	0.000	1	112.0920	0.000	1	113.4771	2.129	7	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	112.0810	0.000	1	112.0810	0.000	1	113.4771	2.129	7	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CHN)(H)2	112.7960	0.000	1	112.7960	0.000	1	113.4771	2.129	7	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.4725	0.457	2	115.4725	0.209	2	113.4771	2.129	7	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H){3|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(CCH)(H)2	113.4670	0.000	1	113.4670	0.000	1	113.4771	2.129	7	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]N[5]C)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H){2|C<3>}	C[5](C[5]C[5]CH)(N[5]N[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.9590	0.000	1	112.9590	0.000	1	113.4771	2.129	7	113.0926	2.059	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(COO)(OSi)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCHO)(H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|Br<1>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(COO)(OSi)(H)	108.6070	0.000	1	108.6070	0.000	1	110.1535	4.783	2	110.1535	4.783	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)2(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	111.7000	0.000	1	111.7000	0.000	1	110.1535	4.783	2	110.1535	4.783	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	112.5840	0.000	1	112.5840	0.000	1	112.5840	0.000	1	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]C)(H)2	C(C[5]C[4,5]C[5]H)(CH3)(H)2	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[4,5]CH)(C[5]C[4,5]C)(H)2{2|C<4>,2|H<1>}	C(C[5]C[4,5]C[5]H)(CH3)(H)2	111.1450	0.000	1	111.1450	0.000	1	111.1450	0.000	1	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(H){1|C<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]C)(H)2{1|C<2>,1|C<4>,1|N<3>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	116.3610	0.000	1	116.3610	0.000	1	113.8645	12.465	2	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(H)2	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CH3)(H)2	111.3680	0.000	1	111.3680	0.000	1	113.8645	12.465	2	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5]O[5])(H)2	C(C[5]C[5,5]C[5]H)(CCCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CH)(N[5]C[5]O[5])(H)2{1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]H)(CCCH)(H)2	116.1400	0.000	1	116.1400	0.000	1	116.1400	0.000	1	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CCHH)(H){1|H<1>,2|O<1>,2|O<2>,3|C<4>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	109.5940	0.857	2	109.5940	0.734	2	109.5940	0.734	2	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]O)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	114.5660	0.000	1	114.5660	0.000	1	114.5660	0.000	1	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3,5]O[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3,5]O[5]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	111.9920	1.118	3	111.9920	1.250	3	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	110.9050	0.000	1	110.9050	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	115.7490	0.000	1	115.7490	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	110.3710	0.000	1	110.3710	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	111.5320	0.000	1	111.5320	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)(H){2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	113.6530	0.000	2	113.6530	0.000	2	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.6235	0.534	2	112.6235	0.285	2	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.5855	2.812	2	113.5855	7.908	2	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	109.5920	0.000	1	109.5920	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CHHI)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|C<4>}	C(C[5]C[5]2H)(CHHI)(H)2	115.8580	0.000	1	115.8580	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	116.8490	0.000	1	116.8490	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CHHO)(H)2	115.9850	0.000	1	115.9850	0.000	1	113.0906	4.997	17	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(H)2	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CCCH)(H)2	112.1540	3.756	2	112.1540	14.109	2	113.4394	8.381	5	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	111.2620	0.000	1	111.2620	0.000	1	113.4394	8.381	5	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.8135	0.312	2	115.8135	0.097	2	113.4394	8.381	5	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:S[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H)	C[5](C[5]S[5]CH)(N[5]N[5]H)(H)2	C(C[5]C[5]S[5]H)(CHHS)(H)2	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]S[5]CH)(N[5]N[5]H)(H)2{1|C<3>,2|O<1>}	C(C[5]C[5]S[5]H)(CHHS)(H)2	117.1700	0.000	1	117.1700	0.000	1	117.1700	0.000	1	113.1697	6.163	31	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CHHO)(OH)(H)	115.3280	0.000	1	115.3280	0.000	1	114.7412	3.731	4	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>}	C(C[5]C[5]2H)(CHHO)(OH)(H)	113.4760	0.000	1	113.4760	0.000	1	114.7412	3.731	4	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(OSi)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CCHO)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OSi)(H)	112.9570	0.000	1	112.9570	0.000	1	114.7412	3.731	4	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	117.2040	0.000	1	117.2040	0.000	1	114.7412	3.731	4	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|O<2>,3|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	110.3010	0.000	1	110.3010	0.000	1	110.3010	0.000	1	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	113.2270	0.000	1	112.8600	0.269	2	112.9723	0.173	3	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	112.4930	0.000	1	112.8600	0.269	2	112.9723	0.173	3	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CHHO)(OH)(H)	113.1970	0.000	1	113.1970	0.000	1	112.9723	0.173	3	113.5229	4.109	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]2H)(CH3)(CCH)(H)	113.2470	0.000	1	113.2470	0.000	1	113.2470	0.000	1	114.2685	2.119	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[5]C[5]2H)(CHHO)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCHN)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|H<1>}	C(C[5]C[5]2H)(CHHO)(NCH)(H)	115.9690	0.000	1	115.9690	0.000	1	115.9690	0.000	1	114.2685	2.119	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CH3)(CCH)(H)	112.8820	0.000	1	112.8820	0.000	1	113.9290	2.192	2	114.2685	2.119	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	114.9760	0.000	1	114.9760	0.000	1	113.9290	2.192	2	114.2685	2.119	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6,6]C[3x5,6,6]C[5,5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,5,6,6]CH)(C[5]C[3x5,6,6]O)(H)2	C(C[5]C[5,5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6,6]C[3x5,6,6]C[5,5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|H<1>,1|N<3>,1|O<2>,2|O<1>,3|C<4>}	C[5](C[5]C[5,5,6,6]CH)(C[5]C[3x5,6,6]O)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,5,6,6]C[5]H)(CH3)2(H)	112.0060	0.000	1	112.0060	0.000	1	112.0060	0.000	1	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]H)(H)2	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]H)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	114.4860	0.000	1	114.4860	0.000	1	114.0115	0.450	2	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]O)(H)2	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|Br<1>,1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|O<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]O)(H)2{1|Br<1>,1|C<3>,2|C<4>}	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	113.5370	0.000	1	113.5370	0.000	1	114.0115	0.450	2	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	112.8280	0.000	1	112.8280	0.000	1	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.4150	0.000	1	112.4584	0.144	5	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.9920	0.000	1	112.4584	0.144	5	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	111.9320	0.000	1	112.4584	0.144	5	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.4765	0.103	2	112.4584	0.144	5	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	115.0750	0.000	1	115.0750	0.000	1	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	115.8320	0.000	1	115.8320	0.000	1	113.2534	1.983	8	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{3|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	113.7590	0.000	1	113.7590	0.000	1	112.5786	4.772	5	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	113.6465	3.149	2	112.7363	7.443	3	112.5786	4.772	5	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	110.9160	0.000	1	112.7363	7.443	3	112.5786	4.772	5	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	110.9250	0.000	1	110.9250	0.000	1	112.5786	4.772	5	113.0593	2.520	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CCCO)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CCCO)(H){1|O<1>,1|S<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	112.8000	0.000	1	112.8000	0.000	1	112.8000	0.000	1	114.6109	1.702	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:N-2:	C[5](C[5]C[5]HH)2(CCCN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{4|H<1>}	C(C[5]C[5]2H)(CF3)(CH3)(NC)	113.2170	0.065	2	113.2170	0.004	2	113.2170	0.004	2	114.6109	1.702	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	116.1100	0.000	1	116.1100	0.000	1	116.1100	0.000	1	114.6109	1.702	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	115.6070	0.320	2	115.6070	0.102	2	115.2308	0.570	5	114.6109	1.702	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(H)2{2|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	114.9800	0.924	3	114.9800	0.854	3	115.2308	0.570	5	114.6109	1.702	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)2	114.6120	0.000	1	114.6120	0.000	1	114.6120	0.000	1	114.6120	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(CH3)(H){1|H<1>,1|O<2>,4|C<3>}	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(O[5]C[5,5])(H){1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.2160	0.000	1	113.2160	0.000	1	113.2160	0.000	1	114.4907	2.381	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]HO)(CH3)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(OH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]HO)(CH3)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(OH)(H){2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.3150	0.000	1	114.3150	0.000	1	114.3150	0.000	1	114.4907	2.381	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[6a]O[5]H)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(O[5]C[5,6])(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[6a]O[5]H)(CH3)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(O[5]C[5,6])(H){1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	114.4907	2.381	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(NC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(NC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	115.5160	0.000	1	115.5160	0.000	1	115.5160	0.000	1	114.4907	2.381	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(OH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]2H)(H)3	114.7570	0.000	1	114.7570	0.000	1	115.5260	0.589	3	114.4907	2.381	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(OC)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.9105	0.540	2	115.9105	0.291	2	115.5260	0.589	3	114.4907	2.381	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(O[5]C[5,6])(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CHHO)(H){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(O[5]C[5,6])(H){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	117.3185	1.279	2	117.3185	1.636	2	117.3185	1.636	2	115.2030	6.527	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(OH)(H)2	113.0875	0.211	2	113.0875	0.045	2	113.0875	0.045	2	115.2030	6.527	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(OH)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	111.2320	0.000	1	111.2320	0.000	1	111.2320	0.000	1	110.5280	0.991	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CN)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CN)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	109.8240	0.000	1	109.8240	0.000	1	109.8240	0.000	1	110.5280	0.991	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.4350	0.000	1	113.0983	0.090	3	113.0983	0.090	3	113.0983	0.090	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	112.8590	0.000	1	113.0983	0.090	3	113.0983	0.090	3	113.0983	0.090	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H){1|O<1>,2|H<1>,5|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.0010	0.000	1	113.0983	0.090	3	113.0983	0.090	3	113.0983	0.090	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(OH)(H)	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(OH)(H){3|H<1>}	C(C[5]C[5]2H)(CHHO)(OH)(H)	114.8400	0.000	1	114.8400	0.000	1	114.8400	0.000	1	112.8480	7.936	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OSi)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CCHO)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]2)(O[5]C[5])(H){2|H<1>,2|O<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(OSi)(H)	110.8560	0.000	1	110.8560	0.000	1	110.8560	0.000	1	112.8480	7.936	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:2:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(OC)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(OC)(H){1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	113.4920	0.000	1	113.4920	0.000	1	113.4920	0.000	1	113.4920	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	3:3:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]2O)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	113.1800	0.000	1	113.1800	0.000	1	113.1800	0.000	1	113.1800	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)(H){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	116.4630	0.000	1	116.4630	0.000	1	116.4630	0.000	1	114.5427	2.978	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H){1|H<1>}	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H){1|C<4>,1|H<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	113.5825	0.651	2	113.5825	0.424	2	113.5825	0.424	2	114.5427	2.978	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	114.8980	0.000	1	114.8980	0.000	1	114.8980	0.000	1	115.5828	11.320	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CF3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5a]O)(H){3|H<1>}	C(C[5]C[5]2H)(F)3	111.9300	0.000	1	111.9300	0.000	1	111.9300	0.000	1	115.5828	11.320	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	117.9197	3.103	3	117.9197	9.630	3	117.9197	9.630	3	115.5828	11.320	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2H)(H)3	112.9100	0.000	1	112.9100	0.000	1	112.9100	0.000	1	115.5828	11.320	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHHO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2H)(OC)(H)2	111.9330	0.000	1	111.9330	0.000	1	111.9330	0.000	1	111.9330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHOO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHOO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2H)(OC)2(H)	113.0150	0.000	1	113.0150	0.000	1	113.0150	0.000	1	113.0150	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){2|C<4>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	116.1330	0.000	2	116.1330	0.000	2	114.7823	3.019	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	112.4940	0.000	1	112.4940	0.000	1	114.7823	3.019	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	114.3690	0.000	1	114.3690	0.000	1	114.7823	3.019	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CHHN)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){2|C<4>}	C(C[5]C[5]2H)(NOO)(H)2	114.8380	0.000	1	114.8380	0.000	1	112.4790	11.130	2	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(H)	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHN)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(H){2|H<1>}	C(C[5]C[5]2H)(NOO)(H)2	110.1200	0.000	1	110.1200	0.000	1	112.4790	11.130	2	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2H)(CCH)(H)2	113.1470	0.000	1	113.1470	0.000	1	113.2215	2.500	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.0910	0.000	1	115.0910	0.000	1	113.2215	2.500	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|N<2>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(COO)(H)2	113.4170	0.000	1	113.4170	0.000	1	113.2215	2.500	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]CH)(CCHH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|C<2>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(COO)(H)2	111.2310	0.000	1	111.2310	0.000	1	113.2215	2.500	4	113.6973	4.030	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H){3|H<1>}	C(C[5]C[5]2H)(CCCH)(H)2	115.9255	2.720	2	115.9255	7.400	2	115.7177	3.829	3	116.3385	4.095	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	115.3020	0.000	1	115.3020	0.000	1	115.7177	3.829	3	116.3385	4.095	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	118.2010	0.000	1	118.2010	0.000	1	118.2010	0.000	1	116.3385	4.095	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(CH3)(OC)(H)	115.4300	0.000	1	115.4300	0.000	1	115.4300	0.000	1	115.4300	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H){1|O<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	113.1410	0.000	1	113.1410	0.000	1	113.1410	0.000	1	114.7585	5.233	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CCCH)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CCCH)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	116.3760	0.000	1	116.3760	0.000	1	116.3760	0.000	1	114.7585	5.233	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	115.0720	0.000	1	115.0720	0.000	1	115.0720	0.000	1	115.0720	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:2:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(OH)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:3:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(CF3)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2	C(C[5]C[5,5]C[5]H)(F)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(CF3)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(F)3	118.9700	0.000	1	118.9700	0.000	1	118.9700	0.000	1	118.9700	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:3:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)2(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]O)(CH3){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	116.1030	0.000	1	116.1030	0.000	1	116.1030	0.000	1	116.1030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5,6]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2H)(H)2	117.3430	0.000	1	117.3430	0.000	1	117.3430	0.000	1	114.5207	3.246	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	113.5770	0.000	1	113.5770	0.000	1	114.7676	1.688	7	114.5207	3.246	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	116.0010	0.434	3	116.0010	0.189	3	114.7676	1.688	7	114.5207	3.246	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	113.9310	0.913	3	113.9310	0.834	3	114.7676	1.688	7	114.5207	3.246	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CHHO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[5](C[5]C[5]CH)(N[5]C[5]H)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.2455	0.588	2	112.2455	0.345	2	112.2455	0.345	2	114.5207	3.246	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CCCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(ON[5a])(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(CCCH)(H){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(ON[5a])(H)	114.3960	0.000	1	114.3960	0.000	1	114.3960	0.000	1	114.3960	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	113.5505	0.214	2	113.5505	0.046	2	113.5505	0.046	2	113.5505	0.046	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHO)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	114.8290	0.000	1	114.8290	0.000	1	114.8870	3.466	4	114.8870	3.466	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HN)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	112.3110	0.000	1	112.3110	0.000	1	114.8870	3.466	4	114.8870	3.466	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	116.2040	0.539	2	116.2040	0.290	2	114.8870	3.466	4	114.8870	3.466	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CH3)(H)	C(C[5]C[3,5]C[5]H)(H)3	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]CH)(CH3)(H){1|C<3>,1|O<1>,2|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[3,5]C[5]H)(H)3	112.9150	2.066	2	112.9150	4.269	2	112.9150	4.269	2	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]HH)(CH3)(H){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,4|C<3>,5|H<1>}	C(C[5]C[5]2H)(H)3	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C(C[5]C[5]2H)(Br)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(Br)(H)2	115.2165	2.890	2	115.2165	8.352	2	115.2165	8.352	2	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]CH)2(CClHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(H)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)2(CClHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2H)(Cl)(H)2	112.1635	0.415	2	112.1635	0.172	2	109.7310	7.991	4	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]CH)2(CClHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CClHH)(H)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)2(CClHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]H)(CClHH)(H){1|H<1>,2|C<4>}	C(C[5]C[5]2H)(Cl)(H)2	107.2985	0.364	2	107.2985	0.133	2	109.7310	7.991	4	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	112.3025	0.391	4	112.3025	0.153	4	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	113.2565	2.010	2	113.2565	4.041	2	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	118.0410	0.000	1	118.0410	0.000	1	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6]HO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.5690	0.000	1	113.5690	0.000	1	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HO)(H){2|H<1>}	C(C[5]C[5]2H)(H)3	118.2870	3.514	2	118.2870	12.350	2	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	113.1620	0.000	1	113.1620	0.000	1	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H){1|O<1>,4|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){2|C<3>}	C(C[5]C[5]2H)(H)3	114.6560	0.000	1	114.6560	0.000	1	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(H)3	114.1408	0.643	5	114.1408	0.413	5	114.2605	5.280	17	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:N-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(NH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CH3)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(NH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	114.3680	0.000	1	114.3680	0.000	1	114.3680	0.000	1	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	114.1410	0.000	1	114.1410	0.000	1	113.6245	0.534	2	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.1080	0.000	1	113.1080	0.000	1	113.6245	0.534	2	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	110.4490	0.000	1	110.4490	0.000	1	113.0900	2.667	6	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.4800	0.000	1	114.4800	0.000	1	113.0900	2.667	6	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.9880	0.024	2	113.9827	0.000	3	113.0900	2.667	6	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.9720	0.000	1	113.9827	0.000	3	113.0900	2.667	6	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHS)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.6630	0.000	1	111.6630	0.000	1	113.0900	2.667	6	113.4137	6.262	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H)	C(C[5]C[5,5]C[5]H)(OH)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5]C[5]H)(OH)(H)2	116.3760	0.000	1	116.4930	0.027	2	116.4930	0.027	2	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H)	C(C[5]C[5,5]C[5]H)(OH)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]O)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5]C[5]H)(OH)(H)2	116.6100	0.000	1	116.4930	0.027	2	116.4930	0.027	2	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHO)(H){1|C<4>,3|C<3>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	113.0560	0.000	1	113.0560	0.000	1	111.5765	4.378	2	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]CH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]CH)(CHHO)(H){1|C<3>,4|C<4>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H){1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	110.0970	0.000	1	110.0970	0.000	1	111.5765	4.378	2	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CHHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CHHO)(H){1|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[5]C[5]2H)(OH)(H)2	109.6300	0.564	4	109.6300	0.318	4	110.4550	3.641	5	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CHHO)(H){1|N<2>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|N<3>,2|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	113.7550	0.000	1	113.7550	0.000	1	110.4550	3.641	5	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CHHO)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CHHO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(OH)(H)2	116.6070	0.000	1	116.6070	0.000	1	115.6208	1.001	4	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CHHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){2|H<1>}	C(C[5]C[5]2H)(OC)(H)2	114.2490	0.000	1	114.2490	0.000	1	115.6208	1.001	4	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(OH)(H)2	115.8135	0.272	2	115.8135	0.074	2	115.6208	1.001	4	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHHO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(OC)(H)2	113.8510	0.000	1	113.8510	0.000	1	113.8510	0.000	1	113.1963	8.498	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHOO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHOO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(OC)2(H)	111.1970	0.000	1	111.1970	0.000	1	111.1970	0.000	1	111.1970	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CNO)(H)2	115.1595	1.873	2	115.1595	3.509	2	114.8997	1.957	3	113.9630	7.247	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	114.3800	0.000	1	114.3800	0.000	1	114.8997	1.957	3	113.9630	7.247	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H){2|C<3>}	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	110.7790	0.000	1	110.7790	0.000	1	110.7790	0.000	1	113.9630	7.247	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:P-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(PO3)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(PO3)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	114.1500	4.414	2	114.1500	19.481	2	114.1500	19.481	2	113.9630	7.247	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5]-4:N[5a]-3:C[5]-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[3,5]N[5a]H)(C[5]C[3,5]HH)(CCHO)(H)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5a]C[5a]N[5a])(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[3,5]N[5a]H)(C[5]C[3,5]HH)(CCHO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5a]C[5a]N[5a])(C[5]C[5]CH)(H){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	112.2370	0.000	1	112.2370	0.000	1	112.2370	0.000	1	112.2370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]2H)(COS)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(COS)2(H)	113.7370	0.000	1	113.7370	0.000	1	114.3690	0.329	3	114.3690	0.329	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H)	C(C[5]C[5]2H)(COS)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(H){4|H<1>}	C(C[5]C[5]2H)(COS)2(H)	114.6850	0.242	2	114.6850	0.058	2	114.3690	0.329	3	114.3690	0.329	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHN)(H)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H)	C(C[5]C[5,6]C[5]H)(NCHH)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]CH)(CHHN)(H){1|C<4>,3|C<3>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]H)(NCHH)(H)2	114.6170	2.496	2	114.6170	6.230	2	114.6170	6.230	2	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|S<2>,3|C<3>}	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|N<2>,2|O<1>,3|C<3>,4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.4390	0.000	1	114.4390	0.000	1	114.4390	0.000	1	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:Br-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.5350	0.000	1	112.5350	0.000	1	112.5350	0.000	1	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.0405	0.636	4	112.0405	0.404	4	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHN)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHO)(H)2	111.3785	1.050	2	111.3785	1.103	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHO)(H)2	115.5500	0.000	1	115.5500	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HO)(H)2	116.8130	0.000	1	116.8130	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5a]HH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5a]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.4620	0.000	1	113.4620	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.3630	0.000	1	115.3630	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHO)(H)2	114.0000	0.736	7	114.0000	0.542	7	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	112.9270	0.000	1	112.9270	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HO)(H)2	115.8847	1.679	6	115.8847	2.818	6	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.4590	0.000	1	113.4590	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.0870	0.000	1	113.0870	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	114.2930	0.107	2	114.2930	0.012	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(H){2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	115.1710	0.789	2	115.1710	0.623	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(H){2|C<4>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	115.1050	0.000	1	115.1050	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.8780	0.000	1	115.2055	0.215	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.5330	0.000	1	115.2055	0.215	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHO)(H)2	114.3810	0.000	1	114.3810	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHO)(H)2	109.7410	0.000	1	109.7410	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]HH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.6120	0.033	2	113.6120	0.001	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	115.7630	1.293	2	115.7630	1.671	2	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.4013	0.622	3	116.5916	1.536	8	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.2187	1.257	3	116.5916	1.536	8	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.4650	0.000	1	116.5916	1.536	8	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.4080	0.000	1	116.5916	1.536	8	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	115.5810	0.374	5	115.5810	0.140	5	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHP)(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHP)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	117.2380	0.000	1	117.2380	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.8970	0.000	1	116.8970	0.000	1	114.7588	3.481	54	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CCHH)(Cl)(H)	114.1830	0.000	1	114.1830	0.000	1	114.1830	0.000	1	114.6837	3.339	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H)	C(C[5]C[5]2H)(CH3)(CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H){2|H<1>}	C(C[5]C[5]2H)(CH3)(CC)(H)	112.8795	0.351	4	112.8795	0.124	4	112.8795	0.124	4	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHO)(OH)(H)	114.4865	1.179	2	114.4865	1.389	2	116.4131	2.556	8	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){2|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	117.5960	0.000	1	117.5960	0.000	1	116.4131	2.556	8	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	117.5297	0.489	3	117.5297	0.239	3	116.4131	2.556	8	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	117.3440	0.000	1	117.3440	0.000	1	116.4131	2.556	8	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	114.8030	0.000	1	114.8030	0.000	1	116.4131	2.556	8	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	116.3498	0.921	6	116.3498	0.848	6	116.3116	0.717	7	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	116.0820	0.000	1	116.0820	0.000	1	116.3116	0.717	7	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C-4:C-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	C(C[5]C[5]2H)(CH3)(CN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)(CN)(H)	116.0850	0.000	1	116.0850	0.000	1	116.0850	0.000	1	115.6544	3.220	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)2(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)2(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	111.9820	0.000	1	111.9820	0.000	1	111.9820	0.000	1	111.9820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:S-4:S-4:	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	119.4645	0.910	2	119.4645	0.828	2	119.4645	0.828	2	119.4645	0.828	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH)	C(C[5]C[5]2H)(CC[6]H)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]HH)(OH){2|C<4>}	C(C[5]C[5]2H)(CC[6]H)(H)2	113.7015	0.402	2	113.7015	0.162	2	113.7015	0.162	2	113.7015	0.162	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:3:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:C-4:O-2:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	116.2575	0.366	2	116.2575	0.134	2	116.2575	0.134	2	116.2575	0.134	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN){4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.3690	0.000	1	117.3690	0.000	1	117.3690	0.000	1	116.1314	1.201	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	114.8170	0.000	1	114.8170	0.000	1	115.8220	0.963	4	116.1314	1.201	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi){2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	115.1730	0.000	1	115.1730	0.000	1	115.8220	0.963	4	116.1314	1.201	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.6490	0.298	2	116.6490	0.089	2	115.8220	0.963	4	116.1314	1.201	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	112.0220	0.492	2	112.0220	0.242	2	113.6030	4.976	4	113.6030	4.976	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	113.6530	0.000	1	113.6530	0.000	1	113.6030	4.976	4	113.6030	4.976	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHO)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	116.7150	0.000	1	116.7150	0.000	1	113.6030	4.976	4	113.6030	4.976	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)(OH){1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	118.6480	0.000	1	118.6480	0.000	1	118.6480	0.000	1	118.6480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.3370	0.000	1	115.3370	0.000	1	115.3370	0.000	1	115.3370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:Br-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H){1|O<1>,1|S<4>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2{1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	120.0500	0.000	1	120.0500	0.000	1	120.0500	0.000	1	120.0500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)2{1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	117.5495	0.193	2	117.5495	0.037	2	117.5495	0.037	2	117.5495	0.037	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(F)3	117.0880	0.000	1	117.0880	0.000	1	116.2940	1.261	2	116.2940	1.261	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CF3)(H){1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(F)3	115.5000	0.000	1	115.5000	0.000	1	116.2940	1.261	2	116.2940	1.261	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,2|C<4>}	C(C[5]C[5]2H)(OH)(H)2	115.6320	0.000	1	115.5390	0.018	3	115.5390	0.018	3	115.5390	0.018	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(OH)(H)2	115.4925	0.152	2	115.5390	0.018	3	115.5390	0.018	3	115.5390	0.018	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(CH3)2	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(CH3)2{1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(CCO)(H)2	116.0890	0.000	1	116.0890	0.000	1	116.0890	0.000	1	115.7565	0.117	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CNO)(H)2	115.8164	0.278	5	115.8164	0.078	5	115.7090	0.116	7	115.7565	0.117	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<5>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.1390	0.000	1	115.4405	0.182	2	115.7090	0.116	7	115.7565	0.117	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.7420	0.000	1	115.4405	0.182	2	115.7090	0.116	7	115.7565	0.117	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CCH)(H)	117.0770	0.000	1	117.0770	0.000	1	117.0770	0.000	1	117.0770	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	114.2620	0.000	1	114.2620	0.000	1	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	118.4810	0.000	1	118.0830	0.317	2	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	117.6850	0.000	1	118.0830	0.317	2	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	119.3220	0.000	1	119.3220	0.000	1	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	116.8550	0.000	1	116.8550	0.000	1	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){4|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	116.2980	0.000	1	116.2980	0.000	1	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	117.8230	0.221	2	117.8230	0.049	2	117.3186	2.379	8	117.3186	2.379	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:3:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:C-2:	C[5](C[5]C[5]HH)2(CC[6a]2C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	C[5](C[5]C[5]HH)2(CC[6a]2C)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	114.7755	0.373	2	114.7755	0.139	2	114.7755	0.139	2	114.7755	0.139	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H)	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CH)(H)2{1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	113.6860	0.000	1	113.6860	0.000	1	113.6860	0.000	1	114.4917	2.300	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	111.8390	0.000	1	111.8390	0.000	1	114.5187	3.455	4	114.4917	2.300	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.4925	0.866	2	115.4925	0.750	2	114.5187	3.455	4	114.4917	2.300	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.2510	0.000	1	115.2510	0.000	1	114.5187	3.455	4	114.4917	2.300	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CC[5a]HH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	115.1890	0.000	1	115.1890	0.000	1	115.1890	0.000	1	114.4917	2.300	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	114.3030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)2(CC[6a]HN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]HH)2(CC[6a]HN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	114.1887	1.203	6	114.1887	1.447	6	114.1887	1.447	6	114.1887	1.447	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:3:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:O-2:	C[5](C[5]C[5]HH)2(CC[6a]CO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[5]HH)2(CC[6a]CO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	114.6677	0.942	4	114.6677	0.888	4	114.6677	0.888	4	114.6677	0.888	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	113.6950	1.106	4	113.6950	1.224	4	114.0042	1.396	5	114.0042	1.396	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	3:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5](C[5]C[5]HH)2(CC[6a]CC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]HH)2(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	115.2410	0.000	1	115.2410	0.000	1	114.0042	1.396	5	114.0042	1.396	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	B[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](B[5]N[5]OO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]B[5]CH)(C[5]N[5]HH)(H)2	C(C[5]B[5]C[5]H)(H)3	C[5](B[5]N[5]OO)(C[5]C[5]HH)(CH3)(H){4|H<1>}	C[5](C[5]B[5]CH)(C[5]N[5]HH)(H)2{2|H<1>,2|O<2>}	C(C[5]B[5]C[5]H)(H)3	114.3980	1.568	2	114.3980	2.460	2	114.3980	2.460	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3,5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5,6,6]C[3,5,6]C[3,6]C[6,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3,5,6,6]CH)(C[5]C[3,5,6]HO)(H)2	C(C[5]C[3,5,6,6]C[5]H)(H)3	C[5](C[3,5,6,6]C[3,5,6]C[3,6]C[6,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[3,5,6,6]CH)(C[5]C[3,5,6]HO)(H)2{3|C<4>}	C(C[5]C[3,5,6,6]C[5]H)(H)3	113.3520	0.000	1	113.3520	0.000	1	113.3520	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[5]H)(H)3	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[3,5]C[5]H)(H)3	115.0765	1.285	2	115.0765	1.651	2	113.2647	2.018	10	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[5]H)(H)3	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]H)(H)3	112.8217	1.289	6	112.8217	1.660	6	113.2647	2.018	10	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HO)(H)2	C(C[5]C[3,5]C[5]H)(H)3	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HO)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]H)(H)3	112.7820	0.031	2	112.7820	0.001	2	113.2647	2.018	10	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[3x5,6]C[5,6]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5,6]CH)(C[5]C[3x5,6]HH)(H)2	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[3x5,6]C[5,6]2)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|C<4>,6|H<1>}	C[5](C[5]C[3x5,6]CH)(C[5]C[3x5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[3x5,6]C[5]H)(H)3	114.8640	0.690	2	114.8640	0.476	2	114.4440	0.408	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[3x5,6]C[5]H)(H)3	114.1690	0.000	1	114.0240	0.042	2	114.4440	0.408	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[3x5,6]C[5]H)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[3x5,6]C[5]H)(H)3	113.8790	0.000	1	114.0240	0.042	2	114.4440	0.408	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5]CH)(C[5]C[3x5]HH)(H)2	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[5](C[5]C[3x5]CH)(C[5]C[3x5]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[3x5]C[5]H)(H)3	115.0240	0.000	1	115.4343	0.684	3	114.2747	5.834	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5]CH)(C[5]C[3x5]HH)(H)2	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[3x5]CH)(C[5]C[3x5]HH)(H)2{1|C<4>,1|O<2>,2|C<3>}	C(C[5]C[3x5]C[5]H)(H)3	114.8930	0.000	1	115.4343	0.684	3	114.2747	5.834	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5]CH)(C[5]C[3x5]HH)(H)2	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[3x5]C[5]2)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[5](C[5]C[3x5]CH)(C[5]C[3x5]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[3x5]C[5]H)(H)3	116.3860	0.000	1	115.4343	0.684	3	114.2747	5.834	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[3x5]C[5]H)(H)3	C[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3)(H){2|C<3>,2|C<4>,6|H<1>}	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[3x5]C[5]H)(H)3	110.7960	0.000	1	110.7960	0.000	1	114.2747	5.834	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5,5]HH)(CH3)(H)	C[5](C[5,5]C[4,5,5]O[5]H)(C[5]C[4,5]CH)(H)2	C(C[5]C[4,5]C[5]H)(H)3	C[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5,5]HH)(CH3)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,5]C[4,5,5]O[5]H)(C[5]C[4,5]CH)(H)2{2|H<1>,3|C<4>}	C(C[5]C[4,5]C[5]H)(H)3	113.8290	0.000	1	113.8290	0.000	1	113.8290	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]C[5,6,6]2C[6,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,3x6]CH)(C[5]C[5,6,6]HO)(H)2	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]C[5,6,6]2C[6,6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5,3x6]CH)(C[5]C[5,6,6]HO)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,3x6]C[5]H)(H)3	114.5380	0.000	1	114.5380	0.000	1	113.6895	4.232	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,3x6]CH)(C[5]C[5,6,6]HH)(H)2	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5,3x6]CH)(C[5]C[5,6,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,3x6]C[5]H)(H)3	115.3420	0.000	1	113.0160	10.821	2	113.6895	4.232	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,3x6]CH)(C[5]C[5,6,6]HH)(H)2	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H){1|O<1>,3|C<4>,5|H<1>}	C[5](C[5]C[5,3x6]CH)(C[5]C[5,6,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,3x6]C[5]H)(H)3	110.6900	0.000	1	113.0160	10.821	2	113.6895	4.232	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,3x6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,3x6]N[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,3x6]CH)(C[5]N[5,6,6]HH)(H)2	C(C[5]C[5,3x6]C[5]H)(H)3	C[5](C[5,3x6]N[5,6,6]C[6,6]2)(C[5]C[5]HH)(CH3)(H){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5,3x6]CH)(C[5]N[5,6,6]HH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,3x6]C[5]H)(H)3	114.1880	0.000	1	114.1880	0.000	1	113.6895	4.232	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6,6]C[5,6,6]C[5,6]O[5,6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6,6]CH)(C[5]C[5,6,6]HH)(H)2	C(C[5]C[5,5,6,6]C[5]H)(H)3	C[5](C[5,5,6,6]C[5,6,6]C[5,6]O[5,6])(C[5]C[5]HH)(CH3)(H){3|C<4>,5|H<1>}	C[5](C[5]C[5,5,6,6]CH)(C[5]C[5,6,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6,6]C[5]H)(H)3	112.8760	0.000	1	112.8760	0.000	1	112.8760	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]S[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]S[5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5,6]S[5])(C[5]C[5]HH)(CH3)(H){2|O<1>,4|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]S[5]HH)(H)2{2|C<4>,2|O<1>}	C(C[5]C[5,5,6]C[5]H)(H)3	108.3560	0.000	1	108.3560	0.000	1	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.9553	0.522	3	115.7672	0.393	13	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.6550	0.000	1	115.7672	0.393	13	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	115.8634	0.595	8	115.7672	0.393	13	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	114.5450	0.000	1	115.7672	0.393	13	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HO)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HO)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	112.9290	0.000	1	112.9290	0.000	1	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	111.6180	0.000	1	113.1744	11.774	9	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5,6]C[5]H)(H)3	114.6080	0.000	1	113.1744	11.774	9	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,7|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	111.6227	2.415	3	113.1744	11.774	9	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,7|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	114.3690	4.659	4	113.1744	11.774	9	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	114.4860	0.000	1	113.1790	3.416	2	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5,6]C[5]H)(H)3	111.8720	0.000	1	113.1790	3.416	2	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(H)3	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,5,6]C[5]H)(H)3	113.9885	0.405	4	113.9885	0.164	4	114.2380	6.283	30	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(CH3)(H)	C[5](C[5,5]N[5,5]O[5]2)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5,5]HH)(CH3)(H){1|C<3>,1|C<4>,2|O<2>}	C[5](C[5,5]N[5,5]O[5]2)(C[5]C[5,5]CH)(H)2{1|O<2>,4|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	114.8950	0.346	2	114.8950	0.120	2	114.8950	0.120	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]O)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5](C[5,6]C[5,5,6]C[6]O)(C[5]C[5,5]CH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]FH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(F)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]FH)(CH3)(H){1|C<3>,1|N<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(F)(H){1|N<2>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	108.6180	0.939	2	108.6180	0.882	2	108.6180	0.882	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(CH3)(H){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	115.4570	0.000	1	115.4570	0.000	1	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	113.3120	0.000	1	114.1680	1.465	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.0240	0.000	1	114.1680	1.465	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]C[5]N)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|N<3>,3|C<4>}	C[5](C[5]C[5,5]C[5]N)(C[5]C[5,5]CH)(H)2{1|Zr<12>,1|C<3>,1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	114.8250	0.000	1	114.8250	0.000	1	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]CO)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]CO)(H)2{1|C<4>,1|S<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.5460	0.000	1	114.7240	0.063	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]CO)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<2>,2|O<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]CO)(H)2{1|C<3>,1|S<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	114.9020	0.000	1	114.7240	0.063	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	111.5640	0.000	1	110.5675	1.986	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CH3)(H){4|C<4>,4|H<1>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	109.5710	0.000	1	110.5675	1.986	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,3|C<4>,4|H<1>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(H)2{2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	111.3740	1.062	2	111.3740	1.128	2	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	115.8910	0.000	1	115.8910	0.000	1	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)(H){1|H<1>,5|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(H)3	117.5810	0.000	1	117.5810	0.000	1	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[6a]C[5])(C[5]C[5]HH)(CH3)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2{3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	112.1530	0.000	1	112.1530	0.000	1	113.6595	5.351	13	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	N[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,5,6]C[6,6]C)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]HH)(CH3)(H){3|H<1>,4|C<4>}	C[5](N[5,6]C[5,5,6]C[6,6]C)(C[5]C[5,5]CH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	113.0720	0.000	1	113.0720	0.000	1	113.0720	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H)	C[5](P[5]C[5,5]C[6a]2)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,1|O<3>,4|C<3>}	C[5](P[5]C[5,5]C[6a]2)(C[5]C[5,5]CH)(H)2{2|B<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	109.9530	0.844	2	109.9530	0.713	2	109.9530	0.713	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CH)(H)2	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6,6]C[5]H)(H)3	114.1065	0.547	2	114.1065	0.299	2	113.9843	0.494	7	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,7|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(H)3	114.0780	0.000	1	114.0780	0.000	1	113.9843	0.494	7	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HO)(H)2	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HO)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(H)3	113.6485	1.439	2	113.8997	0.867	4	113.9843	0.494	7	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HO)(H)2	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HO)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(H)3	113.7790	0.000	1	113.8997	0.867	4	113.9843	0.494	7	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HO)(H)2	C(C[5]C[5,6,6]C[5]H)(H)3	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HO)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(H)3	114.5230	0.000	1	113.8997	0.867	4	113.9843	0.494	7	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:F-1:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CH3)(F)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]CF)(H)2	C(C[5]C[5,6]C[5]F)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CH3)(F){3|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5,6]CF)(H)2{1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]F)(H)3	116.9130	0.000	1	116.9130	0.000	1	116.9130	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(H)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CH)(H)2{2|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.8047	0.941	3	113.8047	0.886	3	113.8047	0.886	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3,5,6]HH)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[5]C[3,5,6]HH)(C[5]C[5,6]CH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	115.1360	0.000	1	115.1360	0.000	1	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[4,5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[4,5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[5]C[4,5,6]HH)(C[5]C[5,6]CH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	113.5877	1.576	4	113.5877	2.483	4	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5]C[6]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,5]C[6]2)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>,2|H<1>,3|O<2>}	C[5](C[5]C[5,5]HH)(C[5]C[5,6]CH)(H)2{1|O<2>,3|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	114.4260	0.148	2	114.4260	0.022	2	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.4310	0.000	1	112.4310	0.000	1	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	110.1050	0.000	1	110.1050	0.000	1	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<3>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	110.4055	0.190	2	110.4055	0.036	2	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<4>,1|O<2>,2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	114.6370	0.000	1	113.4960	3.343	6	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	111.9550	1.015	3	113.4960	3.343	6	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|N<2>,2|H<1>,3|C<4>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.9500	0.000	1	113.4960	3.343	6	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	115.5240	0.000	1	113.4960	3.343	6	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.6920	0.000	1	114.6920	0.000	1	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	113.9825	0.040	2	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	114.6440	0.587	2	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.9400	0.000	1	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.9555	0.348	8	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.0520	0.000	1	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	111.6280	0.955	3	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.8590	0.000	1	114.1462	1.820	18	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	110.1870	0.602	2	112.0463	10.553	3	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	115.7650	0.000	1	112.0463	10.553	3	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.6360	0.000	1	113.6360	0.000	1	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H){3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	112.0550	0.000	1	112.0550	0.000	1	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]O[5]C)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(CH3)(H){1|H<1>,5|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5,6]CH)(H)2{1|H<1>,2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	114.0605	0.439	2	114.0605	0.193	2	113.5334	3.111	43	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:H-1:O-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(O)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)(O)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(O){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)(O){2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.8510	0.000	1	114.8510	0.000	1	114.8510	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]HH)(C[5]C[5]HP)(CH3)(H)	C[5](B[5]C[6a]2C[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]B[5]HH)(C[5]C[5]HP)(CH3)(H){2|C<3>,2|H<1>}	C[5](B[5]C[6a]2C[5])(C[5]C[5]CH)(H)2{1|P<4>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H)	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CH)(H)2{1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	112.7830	1.498	2	112.7830	2.243	2	113.7625	2.283	6	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(H)2{1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	113.2670	0.216	2	113.2670	0.047	2	113.7625	2.283	6	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)2(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	116.3250	0.000	1	116.3250	0.000	1	113.7625	2.283	6	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)(H)	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)2(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.1500	0.000	1	114.1500	0.000	1	113.7625	2.283	6	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)2(CH3)(H)	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6,6]HH)2(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	116.3870	0.000	1	116.3870	0.000	1	115.9585	0.367	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)2(CH3)(H)	C[5](C[5,6,6]C[5,6,6]C[5x6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6,6]HH)2(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[5x6]H)(C[5]C[5]CH)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	115.5300	0.000	1	115.5300	0.000	1	115.9585	0.367	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	113.4053	0.506	3	113.6490	0.408	4	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	114.3800	0.000	1	113.6490	0.408	4	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.7030	0.000	1	111.7030	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,5,6,6]C[5,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,5,6,6]C[5,6]H)(C[5]C[5]CH)(H)2{2|C<3>,2|O<2>,3|C<4>}	C(C[5]C[5]2H)(H)3	112.0900	0.000	1	112.0900	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2H)(H)3	112.9361	0.924	13	112.8864	0.822	14	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[5]C[5]2H)(H)3	112.2400	0.000	1	112.8864	0.822	14	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]CH)(H)2{1|H<1>,3|C<4>,3|O<2>}	C(C[5]C[5]2H)(H)3	111.5980	0.000	1	111.5980	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(H)2{2|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.1520	0.000	1	113.1520	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]CH)(H)2{1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5]2H)(H)3	115.3800	0.000	1	115.3800	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(H)2{2|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	113.0220	0.000	1	113.0220	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)(H)	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)2(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]CH)(H)2{1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5]2H)(H)3	113.5790	0.000	1	113.5790	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)(H)	C[5](C[5,6]C[5,6]N[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)2(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,6]C[5,6]N[6,6]H)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(H)3	112.9130	0.000	1	112.9130	0.000	1	113.0170	0.971	26	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Cl-1:Cl-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]Cl2)(C[5]N[5]HH)(CClHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(Cl)2	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]Cl2)(C[5]N[5]HH)(CClHH)(H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(Cl)2{1|S<4>,2|H<1>}	C(C[5]C[5]2H)(Cl)(H)2	114.4450	0.461	2	114.4450	0.213	2	114.4450	0.213	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(F)3	112.9570	0.000	1	112.9570	0.000	1	112.9570	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.4140	0.519	2	114.4140	0.269	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HN)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HN)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2{1|H<1>,1|N<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	114.4550	0.000	1	114.4550	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,5]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]C[6]H)(C[5]C[5]CH)(H)2{1|H<1>,3|C<4>,3|O<2>}	C(C[5]C[5]2H)(H)3	112.3815	0.407	2	112.3815	0.165	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H){1|N<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.3400	0.000	1	115.2790	0.007	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.2180	0.000	1	115.2790	0.007	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<2>,1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(H)3	115.4140	0.000	1	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	112.3430	0.000	1	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	111.7090	0.265	4	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.0360	0.000	1	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	111.8402	1.181	9	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.4170	0.000	1	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(H)3	113.9900	3.456	2	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.1570	1.500	2	112.7096	3.257	21	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	110.7990	0.000	1	110.7990	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	114.9480	0.625	2	112.3091	3.806	7	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	111.2536	0.858	5	112.3091	3.806	7	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	113.0920	0.000	1	113.0920	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.9325	0.370	2	113.9325	0.137	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.1790	0.141	3	114.2875	0.060	4	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]2H)(H)3	114.6130	0.000	1	114.2875	0.060	4	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.6147	0.459	10	114.0346	0.638	31	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.9026	0.726	15	114.0346	0.638	31	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	112.8205	0.251	2	114.0346	0.638	31	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.6868	0.956	4	114.0346	0.638	31	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)2(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5]2H)(H)3	114.4860	0.580	2	114.4860	0.336	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	112.7367	1.285	3	112.6283	1.147	4	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	112.3030	0.000	1	112.6283	1.147	4	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<3>,1|C<4>}	C(C[5]C[5]2H)(H)3	114.7430	0.000	1	114.7430	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){2|C<4>}	C[5](C[5]C[5]CH)(C[5]O[5]CC)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	114.3960	0.000	1	114.3960	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(H)3	111.1790	0.000	1	111.1790	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HS)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(H){1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(C[5]O[5]HS)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	111.7810	0.000	1	111.7810	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CO)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5]2H)(H)3	113.9265	0.685	8	113.9265	0.469	8	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[5a]O[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5a]O[5]H)(C[5]C[5]CH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.2060	2.456	2	114.2060	6.034	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)2(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.8810	0.000	1	114.7041	2.377	13	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)2(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)(H)3	114.6893	1.609	12	114.7041	2.377	13	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)2(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(H)2{4|H<1>}	C(C[5]C[5]2H)(H)3	114.9630	0.000	1	114.9630	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[6]O[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[6]O[5]H)(C[5]C[5]CH)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.3925	0.725	2	111.3925	0.525	2	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]B[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]B[5]BH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]B[5]H)(C[5]C[5]HH)(CH3)(H){1|B<3>,1|H<1>,3|C<3>}	C[5](C[5]B[5]BH)(C[5]C[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	113.8780	0.000	1	113.8780	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	110.3970	0.000	1	110.3970	0.000	1	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	113.8344	0.775	5	113.8344	0.600	5	113.5847	2.272	117	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]HH)(CH3)(H){1|C<4>,2|H<1>,3|C<3>}	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	113.0980	0.000	1	113.0980	0.000	1	112.2247	0.612	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{3|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	111.9870	0.000	1	111.7880	0.079	2	112.2247	0.612	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H)	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{2|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	111.5890	0.000	1	111.7880	0.079	2	112.2247	0.612	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]BH)(C[5]P[5]HH)(CH3)(H)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]BH)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,2|C<3>}	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(H)2{1|B<3>,1|B<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	109.9060	1.136	2	109.9060	1.290	2	109.9060	1.290	2	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	112.7130	0.000	1	114.2897	2.845	3	114.2320	1.910	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(H)3	115.0780	1.400	2	114.2897	2.845	3	114.2320	1.910	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HS)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]HH)(N[5]C[5]HS)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	114.0590	0.000	1	114.0590	0.000	1	114.2320	1.910	4	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(H)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)2(O)	114.7090	0.000	1	114.7090	0.000	1	114.7090	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:P[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CH3)(H){1|Si<4>,2|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|Si<4>,2|C<4>,4|C<3>}	C(C[5]C[5]P[5]H)(H)3	112.3180	0.000	1	112.3180	0.000	1	112.3180	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:P[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(P[5]C[5]BC)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](C[5]C[5]HH)(P[5]C[5]BC)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<4>,1|C<4>,2|H<1>}	C(C[5]C[5]P[5]H)(H)3	114.1390	0.000	1	114.1390	0.000	1	112.2102	5.294	19	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:P[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(P[5]C[5]CW)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](C[5]C[5]HH)(P[5]C[5]CW)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|H<1>,1|W<5>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	114.0315	2.573	4	112.1030	5.374	18	112.2102	5.294	19	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	C[5]-4:P[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(P[5]C[5]CW)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](C[5]C[5]HH)(P[5]C[5]CW)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|H<1>,1|W<6>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	111.5520	2.007	14	112.1030	5.374	18	112.2102	5.294	19	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(H)3	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(H)2{2|C<4>,2|H<1>}	C(C[5]N[5,6]C[5]H)(H)3	115.8890	0.000	1	115.8890	0.000	1	115.8890	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	N[5,6]-4:C[5]-4:C-4:H-1:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,6]B[5,5,6]B[6]C)(C[5]N[5,5]HH)(CH3)(H)	C[5](N[5,5]B[5,5,6]C[5]B)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(H)3	C[5](N[5,6]B[5,5,6]B[6]C)(C[5]N[5,5]HH)(CH3)(H){1|B<4>,1|C<4>,1|N<3>,2|H<1>,2|O<2>}	C[5](N[5,5]B[5,5,6]C[5]B)(C[5]N[5,6]CH)(H)2{1|B<4>,1|H<1>,2|O<2>,3|C<4>}	C(C[5]N[5,6]C[5]H)(H)3	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H){1|N<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|N<2>,6|C<3>}	C(C[5]C[5]P[5]H)(H)3	115.3960	0.000	1	113.8643	2.137	3	113.8643	2.137	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H){1|O<1>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|O<1>,6|C<3>}	C(C[5]C[5]P[5]H)(H)3	113.7130	0.000	1	113.8643	2.137	3	113.8643	2.137	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H){1|O<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|O<2>,6|C<3>}	C(C[5]C[5]P[5]H)(H)3	112.4840	0.000	1	113.8643	2.137	3	113.8643	2.137	3	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]2Pd)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]2Pd)(C[5]C[5]HH)(CH3)(H){1|Fe<10>,3|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pd<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	113.4827	1.367	4	113.4827	1.868	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CH3)(H){1|Fe<10>,3|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	113.8970	1.508	12	114.2614	2.391	16	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	115.3547	1.224	4	114.2614	2.391	16	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]2Se)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]2Se)(C[5]C[5]HH)(CH3)(H){1|Fe<10>,3|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Se<1>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	115.4488	1.772	4	115.4488	3.140	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]C[6]Pd)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]C[6]Pd)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pd<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	113.7388	1.816	4	113.7388	3.298	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]C[6]Pt)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]C[6]Pt)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	113.0810	1.358	2	115.2805	9.317	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]C[6]Pt)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]C[6]Pt)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	117.4800	2.599	2	115.2805	9.317	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]NiC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]NiC)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ni<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	113.8486	0.971	8	113.8486	0.943	8	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]PdC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]PdC)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pd<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	113.9142	3.963	12	113.9142	15.702	12	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]PtC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]PtC)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	114.5213	1.365	48	114.5213	1.864	48	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]RuC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]RuC)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ru<6>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	112.7686	1.535	40	112.5777	2.288	50	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]RuC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]RuC)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ru<7>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	111.7545	0.880	6	112.5777	2.288	50	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5]RuC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5]RuC)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ru<8>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	111.9043	1.736	4	112.5777	2.288	50	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[5a]C[5]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[5a]C[5]O)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]P[5]H)(H)3	112.5175	2.071	2	112.5175	4.290	2	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Co)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Co)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Co<5>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	112.8245	1.741	4	112.8245	3.030	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Fe)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Fe)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Fe<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	114.4040	1.751	4	114.3430	1.575	8	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Fe)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Fe)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Fe<6>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	114.2820	0.774	4	114.3430	1.575	8	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ir<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	113.1980	1.843	4	113.4013	2.139	6	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ir<6>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	113.8080	0.107	2	113.4013	2.139	6	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Ni)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Ni)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ni<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	115.9065	0.538	4	115.9065	0.290	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]P[5]H)(H)3	115.1510	0.728	2	115.9398	1.008	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C(C[5]C[5]P[5]H)(H)3	116.7285	0.080	2	115.9398	1.008	4	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Pd)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Pd)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pd<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	115.4482	0.896	18	115.4575	0.804	22	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Pd)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Pd)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pd<5>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	115.4995	1.036	4	115.4575	0.804	22	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	115.2408	2.041	69	115.2408	4.164	69	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Rh<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	115.3094	0.861	19	115.1684	0.940	21	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Rh<8>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	113.8290	1.223	2	115.1684	0.940	21	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]Ru)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]Ru)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ru<6>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(H)3	112.8443	1.615	63	112.8443	2.607	63	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<1>}	C(C[5]C[5]P[5]H)(H)3	114.9205	0.612	4	114.1340	1.889	6	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|S<1>,2|H<1>}	C(C[5]C[5]P[5]H)(H)3	112.5610	0.949	2	114.1340	1.889	6	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]W)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(H)3	C[5](P[5]C[6a]C[5]W)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|W<6>}	C(C[5]C[5]P[5]H)(H)3	112.9980	1.480	12	112.9980	2.192	12	114.0774	3.975	371	113.8065	3.745	695	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HN)(H)2	C(C[5]C[3,5]C[5]H)(OH)(H)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CHHO)(H){1|N<3>,2|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HN)(H)2{1|O<2>,2|H<1>}	C(C[5]C[3,5]C[5]H)(OH)(H)2	114.7240	0.000	1	114.7240	0.000	1	114.7240	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[3x5]C[5,5]2N[5])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[3x5]C[5]H)(OC)(H)2	C[5](C[3x5]C[5,5]2N[5])(C[5]C[5]HH)(CHHO)(H){1|C<3>,4|C<4>,4|H<1>}	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[3x5]C[5]H)(OC)(H)2	114.3420	0.429	2	114.3420	0.184	2	114.3420	0.184	2	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CHHO)(H){3|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]O[5]HH)(H)2{1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	115.4115	1.978	2	115.4115	3.912	2	115.4115	3.912	2	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(H)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(H){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CH)(H)2{4|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	113.6525	0.491	2	113.6525	0.242	2	113.6525	0.242	2	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	109.3460	0.000	1	109.3460	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	112.9100	0.000	1	112.9100	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5]C[6]N[6])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5]C[6]N[6])(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	108.5060	0.000	1	108.5060	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CHHO)(H){2|C<4>,6|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	111.4520	0.000	1	111.4520	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CHHO)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	114.7450	0.000	1	114.7450	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	110.8910	0.092	2	110.8910	0.008	2	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	113.6250	3.783	2	113.6250	14.311	2	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CHHO)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	110.9740	0.000	1	110.9740	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[6,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]N[6,6]C[5]C[6])(C[5]C[5]HH)(CHHO)(H){3|C<4>,7|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	108.8370	0.000	1	108.8370	0.000	1	111.4365	5.754	11	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:Cl-1:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(Cl)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(Cl)(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C(C[5]C[5]2H)(NN)(H)2	114.6770	0.000	1	114.3870	0.168	2	114.3870	0.168	2	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:Cl-1:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(Cl)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(Cl)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(C[5]C[5]2H)(NN)(H)2	114.0970	0.000	1	114.3870	0.168	2	114.3870	0.168	2	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CHHO)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(ON[6])(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(ON[6])(H)2	110.8290	0.000	1	110.8290	0.000	1	111.4910	0.382	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHHO)(H){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(H)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(OC)(H)2	111.8220	0.327	2	111.8220	0.107	2	111.4910	0.382	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	113.4470	0.000	2	113.0587	0.452	3	113.0587	0.452	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.2820	0.000	1	113.0587	0.452	3	113.0587	0.452	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHS)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHS)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	114.1100	0.000	1	114.1100	0.000	1	113.3600	3.066	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CHHS)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]HH)2(CHHS)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	114.6110	0.000	1	114.6110	0.000	1	113.3600	3.066	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CHHS)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]HH)2(CHHS)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(H)2{2|C<4>,5|H<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	111.3590	0.000	1	111.3590	0.000	1	113.3600	3.066	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)(F)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]C[5]HH)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)(F)2{2|C<3>,4|H<1>}	C(C[5]C[5]2H)(OH)(H)2	114.3890	0.000	1	114.3890	0.000	1	113.8312	2.057	6	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(F)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]C[5]HO)(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)(F)2{2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(OH)(H)2	112.0150	0.130	2	112.0150	0.017	2	113.8312	2.057	6	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)(F)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]C[5]HO)(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)(F)2{2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(OH)(H)2	115.2300	0.000	1	115.2300	0.000	1	113.8312	2.057	6	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]S[5]HH)(CHHO)(H)	C[5](C[5]N[6a]S[5]H)(C[5]C[5]CH)(F)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]S[5]HH)(CHHO)(H){1|H<1>,1|N<3>}	C[5](C[5]N[6a]S[5]H)(C[5]C[5]CH)(F)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	114.6690	0.000	2	114.6690	0.000	2	113.8312	2.057	6	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)(F)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FH)(C[5]C[5]HO)(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)(F)(H){2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(OH)(H)2	111.4670	0.000	1	111.4670	0.000	1	111.4670	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<2>,1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(CC)(H)2	114.2610	0.000	1	114.2610	0.000	1	114.2610	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.6210	0.000	1	112.6210	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]C[5]HH)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|F<1>}	C(C[5]C[5]2H)(OH)(H)2	114.1700	0.000	1	114.1700	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHHO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHHO)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CH)2(H)2{2|H<1>,2|N<3>}	C(C[5]C[5]2H)(OC)(H)2	112.6360	0.000	1	112.6360	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	110.2710	0.000	1	110.2710	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]C[6]H)(C[5]C[5]CH)(H)2{1|H<1>,3|C<4>,3|O<2>}	C(C[5]C[5]2H)(OC)(H)2	115.1110	0.000	1	115.1110	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(OH)(H)2	111.9910	0.000	1	111.9910	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(OH)(H)2	109.4895	0.039	2	109.4895	0.002	2	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OSi)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(OSi)(H)2	111.3420	0.000	1	111.3420	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHO)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)2{1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OC)(H)2	113.3320	0.000	1	113.3320	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OC)(H)2	111.7640	3.610	2	111.7640	13.036	2	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(OS)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(OS)(H)2	116.2450	0.000	1	116.2450	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.3260	0.000	1	112.3260	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2H)(OH)(H)2	110.5550	0.000	1	110.5550	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(OC)(H)2	110.1930	0.000	1	110.1930	0.000	1	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(OC)(H)2	108.9110	0.000	2	108.9110	0.000	2	111.7290	5.139	18	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]CH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]CH)(CHHO)(H){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)2{3|C<4>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHN)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(NN)(H)2	112.8140	0.000	1	112.8140	0.000	1	112.8140	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CC)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CC)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	111.7925	0.777	2	111.7925	0.604	2	113.1743	2.154	8	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	112.9160	0.198	2	112.9160	0.039	2	113.1743	2.154	8	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.1190	0.000	1	114.1190	0.000	1	113.1743	2.154	8	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.9527	1.972	3	113.9527	3.887	3	113.1743	2.154	8	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(SC[5a])(H)2	115.1700	0.000	1	115.1700	0.000	1	114.6357	0.687	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(SC[6])(H)2	113.6810	0.000	1	113.6810	0.000	1	114.6357	0.687	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(H)2	115.0560	0.000	1	115.0560	0.000	1	114.6357	0.687	3	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Pd<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.4972	2.807	6	114.4972	7.881	6	114.5108	5.645	8	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[5]RhH)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OC)(H)2	C[5](N[5]C[5]RhH)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Rh<6>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	114.5515	0.326	2	114.5515	0.106	2	114.5108	5.645	8	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(OH)(H)2	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CHHO)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5]P[5]H)(OH)(H)2	114.7990	0.000	1	114.7990	0.000	1	114.7990	0.000	1	112.9119	4.526	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:2:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5,6,6]C[5,6,6]C[6]2)(C[5]C[5]HH)(CHOO)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]HH)(H)2	C(C[5]C[5,6,6]C[5]H)(OC)(OO)(H)	C[5](C[5,6,6]C[5,6,6]C[6]2)(C[5]C[5]HH)(CHOO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6,6]C[5]H)(OC)(OO)(H)	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	111.0100	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:C-4:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OC[6])(CH3)(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OC[6])(CH3)(H)	113.1330	0.110	2	113.1330	0.012	2	113.1330	0.012	2	113.1330	0.012	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:4:4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	112.8250	0.903	5	112.8250	0.816	5	112.8250	0.816	5	114.2701	3.526	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	115.9090	0.122	2	115.9090	0.015	2	116.0765	0.485	4	114.2701	3.526	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:2:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(OC[6a])(CH3)2	116.2440	1.153	2	116.2440	1.328	2	116.0765	0.485	4	114.2701	3.526	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(H)2	C(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5]C[5]HH)(CC[6a]HH)(H){1|H<1>,4|C<3>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)2	117.6490	0.000	1	117.6490	0.000	1	117.6490	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[4,5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[4,5,5]C[4,5,5]C[5]O[4])(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[4,5,5]CH)(C[5]C[4,5,5]HH)(H)2	C(C[5]C[4,5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5,5]C[4,5,5]C[5]O[4])(C[5]C[5]HH)(CC[6a]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[4,5,5]CH)(C[5]C[4,5,5]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[4,5,5]C[5]H)(C[6a]C[6a]2)(H)2	113.8000	2.486	2	113.8000	6.181	2	113.8000	6.181	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(H)2	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	114.0870	0.000	1	114.0870	0.000	1	113.1425	4.129	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CC)(H)2	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|N<2>,2|H<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCO)(H)2	115.3180	0.724	2	115.3180	0.524	2	113.1425	4.129	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CC)(H)2	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	111.4350	0.000	1	111.4350	0.000	1	113.1425	4.129	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	110.8950	0.000	1	110.8950	0.000	1	113.1425	4.129	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	111.8020	0.000	1	111.8020	0.000	1	113.1425	4.129	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2)(H)2	114.6105	0.552	2	114.6105	0.305	2	114.6105	0.305	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(S[5]C[5,5]OO)(H)2	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(CCHH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C[5](C[5]C[5,5]CH)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	112.3800	0.000	1	112.3800	0.000	1	112.3800	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H)	C[5](C[5,5,6,6]C[5,5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,5,6,6]C[5,5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(H)2{1|O<1>,1|O<2>,2|H<1>,5|C<4>}	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	112.4475	2.337	2	112.4475	5.462	2	112.4475	5.462	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H)	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]CH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]CH)(H)2{1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	110.2890	0.000	1	110.2890	0.000	1	110.2890	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]HH)(H)2	C(C[5]C[5,6,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6,6]C[5]H)(C[6a]C[6a]2)(H)2	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)2(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]CH)2(H)2{2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	114.3725	0.035	2	114.3725	0.001	2	114.5345	2.075	8	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<4>,1|O<2>,2|C<3>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	115.3255	0.419	2	115.3255	0.176	2	114.5345	2.075	8	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<3>,2|O<2>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	114.8860	0.000	1	114.8860	0.000	1	114.5345	2.075	8	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	116.8320	0.000	1	116.8320	0.000	1	114.5345	2.075	8	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	112.5810	0.099	2	112.5810	0.010	2	114.5345	2.075	8	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(NCC)(H)2	111.6050	0.000	1	113.0130	1.495	3	113.0130	1.495	3	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(NCC)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHN)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(NCC)(H)2	113.7170	0.126	2	113.0130	1.495	3	113.0130	1.495	3	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:F-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CCHH)(F)	C[5](C[5]C[5]CF)(C[5]C[5]HH)(H)2	C(C[5]C[5]2F)(CClC)(H)2	C[5](C[5]C[5]HH)2(CCHH)(F){4|H<1>}	C[5](C[5]C[5]CF)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2F)(CClC)(H)2	117.4205	3.297	2	117.4205	10.872	2	117.4205	10.872	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,3x6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H)	C[5](C[5,3x6]C[5,6,6]C[6,6]N[6,6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,3x6]C[5,6,6]C[6,6]N[6,6])(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,4|C<4>}	C(C[5]C[5]2H)(COO)(H)2	111.8090	0.000	1	111.8090	0.000	1	111.8090	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CN)(CHHN)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CN)(CHHN)(H){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)2{1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[5]C[5]2H)(NOO)(H)2	112.0648	3.230	4	112.0648	10.430	4	112.3119	7.284	7	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CHHN)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CHHN)(H){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)2{1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C(C[5]C[5]2H)(NOO)(H)2	112.6413	2.434	3	112.6413	5.922	3	112.3119	7.284	7	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(H)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2H)(CCH)(H)2	111.9580	0.000	1	111.9580	0.000	1	113.2000	1.243	3	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CCHH)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(COO)(H)2	113.8210	0.414	2	113.8210	0.172	2	113.2000	1.243	3	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:Br-1:H-1:	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|Br<1>,1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCO)(Br)(H)	109.9910	0.000	1	109.9910	0.000	1	113.3850	23.038	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:Br-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCO)(Br)(H)	116.7790	0.000	1	116.7790	0.000	1	113.3850	23.038	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2{2|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	113.6770	0.000	1	113.6770	0.000	1	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	111.4960	0.000	1	111.4960	0.000	1	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	114.7430	0.932	5	114.7430	0.869	5	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	111.2580	1.218	2	111.2580	1.483	2	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CNO)(H)2	111.9415	2.024	2	111.9415	4.098	2	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	114.0100	0.000	1	114.0100	0.000	1	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.8020	0.000	1	112.8020	0.000	1	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CCHH)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(H)2{1|C<3>,1|H<1>,1|P<4>}	C(C[5]C[5]2H)(CCH)(H)2	113.5625	2.698	2	113.5625	7.277	2	113.2816	3.076	15	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(C[5]C[5]2)(H)2	113.8840	0.000	1	113.8840	0.000	1	113.8840	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	112.2565	1.811	2	112.2565	3.279	2	112.2565	3.279	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(NCH)(H)2	113.2595	2.242	2	113.2595	5.028	2	113.1617	3.263	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHN)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(NCS)(H)2	C[5](C[5]C[5]HH)2(CHHN)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(NCS)(H)2	114.5950	0.201	2	114.5950	0.040	2	113.1617	3.263	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHN)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(NCH)(H)2	112.7330	0.000	1	112.7330	0.000	1	113.1617	3.263	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(NCS)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CHHN)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|C<3>,1|H<1>}	C(C[5]C[5]2H)(NCS)(H)2	110.5280	0.000	1	110.5280	0.000	1	113.1617	3.263	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CN[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CN[5]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{2|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CCO)(H)2	115.3296	1.120	5	115.2442	1.048	6	115.2442	1.048	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(CCO)(H)2	114.8170	0.000	1	115.2442	1.048	6	115.2442	1.048	6	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHN)(H)	C[5](C[5]N[5a]C[5]H)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHN)(H){1|N<3>,3|H<1>}	C[5](C[5]N[5a]C[5]H)(C[5]N[5]CH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(H)2	116.7980	0.000	1	116.7980	0.000	1	116.7980	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[5]HH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(H)2	114.6470	0.000	1	114.6470	0.000	1	114.6470	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]HH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	113.1133	0.391	3	113.1133	0.153	3	113.1133	0.153	3	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:S[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]CH)(H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]CH)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	116.2130	0.000	1	116.2130	0.000	1	116.2130	0.000	1	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](N[5]C[5]AlC)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NAlC)(H)2	C[5](N[5]C[5]AlC)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Al<5>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NAlC)(H)2	114.7180	0.000	1	114.7180	0.000	1	114.0484	0.393	5	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](N[5]C[5]CuC)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NCuC)(H)2	C[5](N[5]C[5]CuC)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Cu<4>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NCuC)(H)2	113.8810	0.581	4	113.8810	0.338	4	114.0484	0.393	5	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-3:H-1:H-1:	C[5](N[5]C[5]RuH)(C[5]C[5]HH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(SRu2)(H)2	C[5](N[5]C[5]RuH)(C[5]C[5]HH)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Ru<9>,3|H<1>}	C(C[5]C[5]N[5]H)(SRu2)(H)2	117.3865	0.646	2	117.3865	0.417	2	117.3865	0.417	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(H)2	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<1>,1|C<3>,2|H<1>}	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(H)2	114.7100	0.651	2	114.7100	0.423	2	114.7100	0.423	2	113.7970	4.151	88	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	113.0905	3.406	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[3,5]N[5a]H)(C[5]C[3,5]HH)(CCHO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[3,5]N[5a]H)(C[5]C[3,5]HH)(CCHO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(H)2{1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	111.0940	0.000	1	111.0940	0.000	1	111.0940	0.000	1	113.0905	3.406	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	112.8440	0.810	2	112.8440	0.657	2	112.8495	0.739	4	113.0905	3.406	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[5]C[5]2H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCH)(OH)(H)	111.9720	0.000	1	111.9720	0.000	1	112.8495	0.739	4	113.0905	3.406	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]HH)2(CCHO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)2(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	113.7380	0.000	1	113.7380	0.000	1	112.8495	0.739	4	113.0905	3.406	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:2:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-2:H-1:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NS)(H)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<4>,1|C<3>,2|H<1>}	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NS)(H)	115.5640	1.107	2	115.5640	1.226	2	115.5640	1.226	2	113.0905	3.406	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	114.6500	0.000	1	114.6500	0.000	1	114.6500	0.000	1	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	113.5900	0.000	1	113.5900	0.000	1	113.5900	0.000	1	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	118.6510	0.000	1	118.6510	0.000	1	114.8870	7.493	4	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(COS)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(COS)2(H)	113.6323	1.340	3	113.6323	1.794	3	114.8870	7.493	4	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2F)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2F)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(F)	116.8890	0.000	1	116.8890	0.000	1	116.8890	0.000	1	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	C[5]-4:S[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H)	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]S[5]CH)(H)2{2|H<1>,2|O<1>}	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	114.4840	0.000	1	114.4840	0.000	1	114.4840	0.000	1	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<4>,1|C<3>,2|H<1>}	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	113.4875	0.906	2	113.4875	0.820	2	113.4875	0.820	2	114.6136	3.598	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	113.8920	0.957	3	113.8920	0.915	3	114.3986	2.668	5	114.2785	1.940	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	113.2990	0.000	1	113.2990	0.000	1	114.3986	2.668	5	114.2785	1.940	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:2:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	117.0180	0.000	1	117.0180	0.000	1	114.3986	2.668	5	114.2785	1.940	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:2:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](N[5]C[5]AlH)(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OAl)	C[5](N[5]C[5]AlH)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Al<5>,3|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OAl)	115.0280	1.558	2	115.0280	2.429	2	114.1785	1.720	6	114.2785	1.940	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:2:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](N[5]C[5]CoC)(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OCo)	C[5](N[5]C[5]CoC)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Co<6>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OCo)	114.0700	1.184	3	114.0700	1.402	3	114.1785	1.720	6	114.2785	1.940	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:2:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFe)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Fe<5>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFe)	112.8050	0.000	1	112.8050	0.000	1	114.1785	1.720	6	114.2785	1.940	11	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:3:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-3:	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFeH)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Fe<5>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFeH)	114.4200	0.625	4	114.4200	0.390	4	115.6757	7.327	8	115.6757	7.327	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:3:3:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-3:	C[5](N[5]C[5]ZnH)(C[5]C[5]HH)(CC[6a]2O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OZn2)	C[5](N[5]C[5]ZnH)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Zn<4>,3|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OZn2)	116.9315	3.536	4	116.9315	12.500	4	115.6757	7.327	8	115.6757	7.327	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	109.6480	0.000	1	109.6480	0.000	1	114.2880	18.467	3	114.2880	18.467	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	116.6080	2.154	2	116.6080	4.639	2	114.2880	18.467	3	114.2880	18.467	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:3:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-4:O-2:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	112.5560	0.076	2	112.5560	0.006	2	112.5560	0.006	2	112.5560	0.006	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	B[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](B[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]B[5,5]CH)(C[5]N[5,5]HH)(H)2	C(C[5]B[5,5]C[5]H)(CCHH)(H)2	C[5](B[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]B[5,5]CH)(C[5]N[5,5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]B[5,5]C[5]H)(CCHH)(H)2	112.2440	0.000	1	112.2440	0.000	1	112.2440	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	B[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[6]-4:H-1:H-1:	C[5](B[5]C[6a]2O[5])(C[5]C[5]HH)(CN[6]HH)(H)	C[5](C[5]B[5]CH)(C[5]O[5]CC)(H)2	C(C[5]B[5]C[5]H)(N[6]C[6]2H)(H)2	C[5](B[5]C[6a]2O[5])(C[5]C[5]HH)(CN[6]HH)(H){2|C<4>,4|C<3>}	C[5](C[5]B[5]CH)(C[5]O[5]CC)(H)2{2|C<3>}	C(C[5]B[5]C[5]H)(N[6]C[6]2H)(H)2	119.8650	0.000	1	119.8650	0.000	1	119.8650	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CO)(H)2	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]CO)(H)2{2|C<4>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	112.8160	0.000	1	112.8160	0.000	1	112.8160	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5,5]HH)(CCHH)(H)	C[5](C[5,5]C[4,5,5]O[5]C)(C[5]C[4,5]CH)(H)2	C(C[5]C[4,5]C[5]H)(CH3)(H)2	C[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5,5]HH)(CCHH)(H){1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,5]C[4,5,5]O[5]C)(C[5]C[4,5]CH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[4,5]C[5]H)(CH3)(H)2	114.0970	0.000	1	114.0970	0.000	1	114.0970	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[4,5]C[4,6a]C[4,5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(H)2	C(C[5]C[4,5]C[5]H)(CHHN)(H)2	C[5](C[4,5]C[4,6a]C[4,5]H)(C[5]C[5]HH)(CCHH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[4,5]C[5]H)(CHHN)(H)2	114.6520	0.000	1	114.6520	0.000	1	114.6520	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5,6]CH)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(CH3)(H)2	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]CH)(C[5]N[5,5]HH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,5,6]C[5]H)(CH3)(H)2	116.3250	0.000	1	116.3250	0.000	1	116.3250	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	113.9670	0.000	1	113.9670	0.000	1	115.6538	0.982	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6,6]C[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,6,6]C[5,5]O)(C[5]C[5]HH)(CCHH)(H){3|H<1>,4|C<4>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	116.7640	0.000	1	116.7640	0.000	1	115.6538	0.982	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(H)2	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]H)(CC3)(H)2	115.7180	0.655	2	115.7180	0.429	2	115.6538	0.982	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	116.2610	0.000	1	115.8780	0.293	2	115.6538	0.982	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H){2|C<4>,6|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	115.4950	0.000	1	115.8780	0.293	2	115.6538	0.982	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	116.8330	0.000	1	116.8330	0.000	1	116.8330	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CHHS)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CHHS)(H){1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2{2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H)	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[5,6]CH)(H)2{1|O<1>,1|O<2>,2|H<1>,5|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	112.8800	0.000	1	112.8800	0.000	1	112.8800	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(H)2{2|O<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	111.2710	0.000	1	111.2710	0.000	1	112.5825	3.440	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	113.8940	0.000	1	113.8940	0.000	1	112.5825	3.440	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	111.4120	0.000	1	111.4120	0.000	1	111.4120	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:I-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(H)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(H)(I)	110.1080	2.806	2	110.1080	7.873	2	110.1080	7.873	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CC[6]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CC[6]HH)(H){1|C<3>,1|S<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	115.0570	0.000	1	115.0570	0.000	1	115.0570	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(H)2{2|H<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)(H)2	114.2050	0.000	1	114.2050	0.000	1	113.2534	5.122	5	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(CCHH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(CCHH)(H){1|C<4>,1|N<2>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2{1|C<3>,1|O<2>,2|N<2>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.0520	0.000	1	115.0520	0.000	1	113.2534	5.122	5	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCFF)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]2C[5])(C[5]C[5]CH)(H)2{1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5]2H)(CCFF)(H)2	115.3550	0.000	1	115.3550	0.000	1	113.2534	5.122	5	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5,5]C[5]S[5]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|H<1>,2|S<2>}	C[5](C[5,5]C[5]S[5]2)(C[5]C[5]CH)(H)2{3|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	110.8275	0.400	2	110.8275	0.160	2	113.2534	5.122	5	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.6980	0.000	1	112.6980	0.000	1	112.6980	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]HH)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2Fe)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]HH)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]CH)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]2Fe)(C[5]C[5]2H)(H)2	114.9558	2.733	5	114.9558	7.470	5	114.9558	7.470	5	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(CB[6a]B[5]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(CB[6a]B[5]H)(C[5]C[5]2H)(H)2	114.2950	1.541	6	114.2950	2.376	6	114.2950	2.376	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[5]C[5]2H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(Br)(H)	109.3430	0.000	1	109.3430	0.000	1	109.3430	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,6]HO)(C[5]C[5]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CHHO)(Cl)(H)	114.6940	0.000	1	114.6940	0.000	1	113.6622	9.989	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(CCHH)(Cl)(H)	110.2610	0.000	1	110.2610	0.000	1	113.6622	9.989	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(CCHH)(Cl)(H)	114.3050	0.000	1	114.3050	0.000	1	113.6622	9.989	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(CH3)(Cl)(H)	114.2377	4.237	3	114.2377	17.954	3	113.6622	9.989	6	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCFF)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2	C(C[5]C[5]2H)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCFF)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CF3)(F)2	114.1730	0.000	1	114.1730	0.000	1	114.1730	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	111.9480	0.000	1	113.4630	4.590	2	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.9780	0.000	1	113.4630	4.590	2	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	111.0480	0.000	1	111.0480	0.000	1	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|N<4>,2|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	115.0620	0.000	1	115.0620	0.000	1	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	111.0850	0.000	1	111.0850	0.000	1	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	111.1430	0.000	1	110.0595	2.348	2	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	108.9760	0.000	1	110.0595	2.348	2	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.5230	0.000	1	112.5230	0.000	1	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(H)2{1|H<1>,1|O<2>}	C(C[5]C[5]2H)(CC3)(H)2	110.9410	0.000	1	110.9410	0.000	1	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	114.4020	0.277	4	114.4020	0.077	4	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6,6]C[5]O)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[6,6]C[5]O)(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	113.8070	2.553	2	113.8070	6.516	2	112.8617	4.034	15	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(C[6]C[6]2C)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2C)(H)2	115.3300	0.746	3	115.3300	0.557	3	115.2157	0.423	4	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|N<2>,3|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	114.8730	0.000	1	114.8730	0.000	1	115.2157	0.423	4	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(NCHH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CHHN)(H){1|C<2>,1|N<3>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(NCHH)(H)2	111.7670	0.000	1	111.7670	0.000	1	113.3980	5.320	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(NCCH)(H)2	C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CHHN)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(NCCH)(H)2	115.0290	0.000	1	115.0290	0.000	1	113.3980	5.320	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H)	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H){1|H<1>,3|C<4>}	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]BC)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]BC)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|B<4>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	115.7640	0.000	1	115.7640	0.000	1	114.3228	5.380	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CHHN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(CHHN)(H)2	112.2823	3.338	4	112.2823	11.139	4	114.3228	5.380	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	114.7465	0.603	6	114.7465	0.364	6	114.3228	5.380	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(H)2	116.4125	0.882	2	116.4125	0.778	2	114.3228	5.380	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:P[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H){3|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{2|C<4>,5|C<3>}	C(C[5]C[5]P[5]H)(CCHH)(H)2	115.0655	0.005	2	115.0655	0.000	2	115.0655	0.000	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:P[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(P[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(P[5]C[5]CC)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]P[5]H)(CCHH)(H)2	113.4075	0.903	2	113.4075	0.815	2	113.4075	0.815	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:S[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H)	C[5](C[5]N[5]HH)(C[5]S[5]CH)(H)2	C(C[3]C[3]O[3]H)(C[5]C[5]S[5]H)(H)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]S[5]CH)(H)2{1|C<4>,2|O<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]S[5]H)(H)2	115.5720	0.000	1	115.5720	0.000	1	115.5720	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]CH)(H)2	C(C[5]N[5,6]C[5]H)(CCHH)(H)2	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]CH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5]N[5,6]C[5]H)(CCHH)(H)2	116.4930	0.051	2	116.4930	0.003	2	116.4930	0.003	2	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NCoCH)(H)2	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Co<6>,3|H<1>}	C(C[5]C[5]N[5]H)(NCoCH)(H)2	113.2870	0.000	1	113.2870	0.000	1	110.8338	1.821	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NFeCC)(H)2	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Fe<6>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NFeCC)(H)2	109.8970	0.000	1	109.8970	0.000	1	110.8338	1.821	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](N[5]C[5]MgC)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NMgCC)(H)2	C[5](N[5]C[5]MgC)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Mg<5>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NMgCC)(H)2	110.3045	1.238	4	110.3045	1.532	4	110.8338	1.821	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](N[5]C[5]MnC)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NMnCC)(H)2	C[5](N[5]C[5]MnC)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Mn<6>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NMnCC)(H)2	109.9455	0.342	2	109.9455	0.117	2	110.8338	1.821	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NC[6a]PdH)(H)2	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Pd<4>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]PdH)(H)2	113.3280	0.000	1	113.3280	0.000	1	110.8338	1.821	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](N[5]C[5]ZnC)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(NZnCC)(H)2	C[5](N[5]C[5]ZnC)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Zn<4>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NZnCC)(H)2	110.8047	0.663	4	110.8047	0.440	4	110.8338	1.821	13	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5]-4:H-1:H-1:	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CN[5]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(N[5]C[5]2Pd)(H)2	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CN[5]HH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Pd<5>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2Pd)(H)2	112.4070	0.000	1	112.4070	0.000	1	112.4070	0.000	1	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-4:H-1:H-1:	C[5](N[5]C[5]LiC)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OLi3)(H)2	C[5](N[5]C[5]LiC)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Li<4>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OLi3)(H)2	115.3460	0.769	3	115.3460	0.592	3	115.3460	0.592	3	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:H-1:H-1:	C[5](N[5]C[5]MoH)(C[5]C[5]HH)(CHHP)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(PC[6a]2Mo)(H)2	C[5](N[5]C[5]MoH)(C[5]C[5]HH)(CHHP)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Mo<6>,3|H<1>}	C(C[5]C[5]N[5]H)(PC[6a]2Mo)(H)2	114.1455	3.512	2	114.1455	12.336	2	115.4290	9.867	4	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:H-1:H-1:	C[5](N[5]C[5]RuH)(C[5]C[5]HH)(CHHP)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(PC[6a]2Ru)(H)2	C[5](N[5]C[5]RuH)(C[5]C[5]HH)(CHHP)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Ru<8>,3|H<1>}	C(C[5]C[5]N[5]H)(PC[6a]2Ru)(H)2	116.7125	3.268	2	116.7125	10.677	2	115.4290	9.867	4	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Rh<5>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(CCHH)(H)2	111.8460	0.000	1	111.8460	0.000	1	114.3726	7.188	18	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CRhCH)(H)2	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Rh<5>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(CRhCH)(H)2	113.5305	2.743	2	113.5305	7.523	2	114.3726	7.188	18	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](P[5]C[5]PtC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]PtC)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(CCHH)(H)2	113.3307	4.420	4	113.3307	19.538	4	114.3726	7.188	18	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](P[5]C[5]SeC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]SeC)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Se<1>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(CCHH)(H)2	113.5392	0.731	4	113.5392	0.534	4	114.3726	7.188	18	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:1:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CH3)(H)2	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Rh<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(CH3)(H)2	116.0456	1.823	7	116.0456	3.324	7	114.3726	7.188	18	113.7396	6.111	128	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5,6]HH)(CCHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5,6]HH)(CCHO)(H){2|H<1>,2|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(H)2{2|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	112.3910	0.000	1	112.3910	0.000	1	112.3910	0.000	1	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]FH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|F<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]FH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	112.1915	0.878	4	112.1915	0.771	4	111.8016	1.197	7	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	112.0340	0.232	2	112.0340	0.054	2	111.8016	1.197	7	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	109.7770	0.000	1	109.7770	0.000	1	111.8016	1.197	7	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(CN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2H)(CH3)(CN)(H)	114.3640	0.000	1	114.3640	0.000	1	114.3640	0.000	1	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	113.2970	0.000	1	113.2970	0.000	1	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CH)2(H)2{2|H<1>,2|N<3>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	112.6990	0.000	1	112.6990	0.000	1	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC3)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC3)(OSi)(H)	112.2590	0.000	1	112.2590	0.000	1	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	115.0160	0.677	2	115.0160	0.459	2	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	113.5880	0.000	1	113.5880	0.000	1	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)2(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCCH)(OH)(H)	112.4400	0.000	1	112.4400	0.000	1	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)2(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	113.3815	0.885	4	113.3815	0.784	4	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)2(CCHO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(H)2{4|H<1>}	C(C[5]C[5]2H)(CCCH)(OH)(H)	114.3540	0.000	1	114.3540	0.000	1	113.5162	1.049	12	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)2(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2H)2(OH)(H)	115.4060	0.000	1	115.4060	0.000	1	113.8517	1.984	3	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)2(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)2(OH)(H)	C[5](C[5]C[5]HH)2(CC[5]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)2(OH)(H)	113.0745	0.586	2	113.0745	0.344	2	113.8517	1.984	3	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	111.2930	0.000	1	111.2930	0.000	1	111.2930	0.000	1	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:S-2:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	113.0052	1.752	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Cl-1:H-1:	C[5]-4:C-4:C-2:C-2:	C[5](C[5]C[5]ClH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(Cl)(H)	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C[5](C[5]C[5]ClH)(C[5]C[5]HH)(CC3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(Cl)(H){4|H<1>}	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	113.7840	0.657	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:2:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-2:C-2:	C[5](C[5]C[5]ClH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C[5](C[5]C[5]ClH)(C[5]C[5]HH)(CC3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|Cl<1>,3|H<1>}	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	113.2110	0.000	1	113.2110	0.000	1	113.2110	0.000	1	113.7840	0.657	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H)	C[5](C[5,6]C[5,6]S[6]2)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	C[5](C[5,6]C[5,6]S[6]2)(C[5]C[5,6]CH)(H)2{1|C<3>,1|H<1>,1|S<4>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	112.9550	0.000	1	112.9550	0.000	1	112.9550	0.000	1	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H){3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	112.9840	0.505	2	112.9840	0.255	2	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	112.5966	1.248	5	112.5966	1.557	5	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	111.8960	0.000	1	112.1432	0.505	32	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	112.2562	0.142	5	112.1432	0.505	32	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	111.9236	0.430	9	112.1432	0.505	32	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	112.1218	0.477	5	112.1432	0.505	32	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	112.2904	1.060	12	112.1432	0.505	32	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	111.9980	0.569	2	111.9980	0.323	2	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	111.4970	0.573	2	111.7925	0.227	4	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	112.0880	0.059	2	111.7925	0.227	4	112.1933	0.591	45	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	111.6860	0.669	2	111.6860	0.447	2	112.1543	0.882	3	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	113.0910	0.000	1	113.0910	0.000	1	112.1543	0.882	3	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CCH)(H)	113.7620	0.000	1	113.7620	0.000	1	113.4970	3.398	5	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(COO)(H)	111.6410	0.000	2	111.6410	0.000	2	113.4970	3.398	5	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(CCO)(H)	115.2205	0.832	2	115.2205	0.693	2	113.4970	3.398	5	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	114.1555	0.282	2	114.1555	0.080	2	114.1555	0.080	2	112.3913	1.019	56	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	112.8840	0.413	2	112.8840	0.171	2	112.8840	0.171	2	113.0453	1.847	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[5]HH)2(CCCO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C[5](C[5]C[5]HH)2(CCCO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{4|H<1>}	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	114.3495	0.354	2	114.3495	0.126	2	113.1098	2.709	5	113.0453	1.847	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]C[5]HH)2(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C[5](C[5]C[5]HH)2(CCCO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	111.4995	1.380	2	111.4995	1.903	2	113.1098	2.709	5	113.0453	1.847	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:O-2:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2	C(C[5]C[5]2H)(CH3)(COO)(OH)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(H)2{1|H<1>,1|N<3>}	C(C[5]C[5]2H)(CH3)(COO)(OH)	113.8510	0.000	1	113.8510	0.000	1	113.1098	2.709	5	113.0453	1.847	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:3:3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:N-3:	C[5](C[5]C[5]HH)2(CCCN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C[5](C[5]C[5]HH)2(CCCN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	115.8625	0.180	2	115.8625	0.033	2	115.8625	0.033	2	115.8625	0.033	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	113.1530	0.000	1	113.1530	0.000	1	114.5048	1.997	4	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	114.9553	1.333	3	114.9553	1.777	3	114.5048	1.997	4	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:F-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CCCF)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CH3)2(F)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CCCF)(H){1|C<3>,1|N<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(H)2{1|N<2>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(F)	116.2200	0.520	2	116.2200	0.271	2	116.2200	0.271	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6,6]CH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6,6]CH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	116.5390	0.000	1	116.5390	0.000	1	116.5390	0.000	1	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	113.4840	0.000	1	113.4840	0.000	1	113.4840	0.000	1	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]CH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	113.2870	0.425	3	113.2870	0.181	3	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(CCCH)(H){3|C<4>,7|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	112.7990	0.000	1	112.7990	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.7000	0.000	1	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	113.3337	1.642	10	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<3>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	111.1880	0.000	1	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.1625	0.683	12	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{4|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	113.3890	0.000	1	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	111.6410	0.000	1	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|N<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	111.1950	0.000	2	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	113.1700	1.566	5	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	111.9669	1.168	118	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	115.9320	0.000	1	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.5610	0.000	1	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.2523	0.808	128	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{4|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.1821	0.419	13	112.1894	1.117	294	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	111.4130	0.000	1	112.3295	0.554	4	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	112.7680	0.000	1	112.3295	0.554	4	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	113.0760	0.000	1	112.3295	0.554	4	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{4|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	112.0610	0.000	1	112.3295	0.554	4	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	112.1755	0.340	2	112.1755	0.116	2	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	112.1540	0.000	1	112.7143	0.522	11	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	111.8680	0.000	1	112.7143	0.522	11	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	113.3660	0.642	4	112.7143	0.522	11	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	112.4742	0.491	5	112.7143	0.522	11	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	112.9100	0.000	1	112.9100	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	112.0383	0.424	3	112.0383	0.180	3	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	112.2735	0.777	2	112.2735	0.604	2	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(H)2{4|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.0670	0.000	1	112.0670	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(H)2{4|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	113.2690	0.000	1	113.2690	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	115.9450	0.000	1	115.9450	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	110.4780	5.023	2	110.4780	25.233	2	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	114.8125	0.484	2	114.8125	0.235	2	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	114.2410	0.000	1	114.2410	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	116.8590	0.000	1	116.8590	0.000	1	112.2619	1.301	330	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[3]-4:C-4:H-1:	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C[5](C[5]C[3,5,6]HH)(C[5]C[5,6]CH)(H)2	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[3,5,6]HH)(C[5]C[5,6]CH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	112.5310	0.000	1	112.5310	0.000	1	112.7965	0.141	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[3]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	113.0620	0.000	1	113.0620	0.000	1	112.7965	0.141	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	113.3190	0.000	1	113.2535	0.009	2	113.2535	0.009	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	113.1880	0.000	1	113.2535	0.009	2	113.2535	0.009	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	112.4880	0.000	1	113.0808	0.556	5	113.0808	0.556	5	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	113.2290	0.771	4	113.0808	0.556	5	113.0808	0.556	5	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CH)(H)2{3|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	112.1420	0.000	1	112.1420	0.000	1	112.1420	0.000	1	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[4,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H)	C[5](C[4,5,6]C[4,5]C[4,6]C[5,6])(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H){1|O<2>,3|C<4>}	C[5](C[4,5,6]C[4,5]C[4,6]C[5,6])(C[5]C[5]CH)(H)2{1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	114.2240	0.141	2	114.2240	0.020	2	114.2240	0.020	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[4,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H)	C[5](C[4,5]C[4,5,6]C[4]O)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H){1|O<2>,3|C<4>}	C[5](C[4,5]C[4,5,6]C[4]O)(C[5]C[5]CH)(H)2{2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	112.5815	0.586	2	112.5815	0.344	2	112.5815	0.344	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCCH)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CH)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5]2H)(CH3)2(H)	114.9135	2.751	2	114.9135	7.570	2	114.9135	7.570	2	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:Si-4:C-4:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H){1|H<1>,3|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)2{1|C<3>,1|H<1>,5|C<4>}	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	113.1940	0.000	1	113.1940	0.000	1	113.1940	0.000	1	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CCCH)(H)	C[5](C[5]N[5]SiH)(C[5]C[5]CH)(F)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	C[5](C[5]N[5]SiH)(C[5]C[5]CH)(F)2{1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	118.0440	0.000	1	118.0440	0.000	1	118.0440	0.000	1	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5,6]HH)(C[5]C[5]CH)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	118.1690	0.000	1	118.1690	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCHO)(CH3)(H)	114.3440	0.410	2	114.3440	0.168	2	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	114.7370	1.386	2	114.0113	2.540	3	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	112.5600	0.000	1	114.0113	2.540	3	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	112.3340	0.030	2	112.3340	0.001	2	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	116.1077	1.146	3	116.1077	1.313	3	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	113.9530	0.000	1	113.9530	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	114.0680	0.000	1	114.0680	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	114.8160	0.000	1	114.8160	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	113.4920	0.000	1	113.6630	3.672	5	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	113.7057	2.210	4	113.6630	3.672	5	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	115.0360	0.000	1	115.0360	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	115.3840	0.000	1	115.3840	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	113.2280	0.000	1	113.2280	0.000	1	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)2(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CN[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)2(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2H)(CN[5]HH)(CHHO)(H)	115.1020	1.318	4	115.1020	1.736	4	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	115.6115	0.303	2	115.6115	0.092	2	114.5826	2.583	28	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CCCH)(H){1|Fe<10>,3|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|H<1>,2|C<4>}	C(C[5]C[5]P[5]H)(CH3)2(H)	115.6895	3.106	8	115.6895	9.648	8	115.8538	8.555	19	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Ir<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(CH3)2(H)	115.1010	2.699	4	115.1010	7.285	4	115.8538	8.555	19	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]P[5]H)(CH3)2(H)	117.1770	2.777	6	116.4719	9.908	7	115.8538	8.555	19	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H){3|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Pt<4>,1|H<1>,2|C<3>}	C(C[5]C[5]P[5]H)(CH3)2(H)	112.2410	0.000	1	116.4719	9.908	7	115.8538	8.555	19	112.7066	2.781	403	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:N-2:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H){3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	114.3160	0.888	4	113.9847	0.844	6	113.7850	0.982	7	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	113.3220	0.733	2	113.9847	0.844	6	113.7850	0.982	7	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	112.5870	0.000	1	112.5870	0.000	1	113.7850	0.982	7	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	113.3390	0.754	2	113.3390	0.568	2	112.8263	1.073	3	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	111.8010	0.000	1	111.8010	0.000	1	112.8263	1.073	3	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-2:	C[5](C[5]C[5,5]HH)2(CC3)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H){1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(H)2{1|C<4>,1|N<3>,5|H<1>}	C(C[5]C[5]2H)(CH3)2(CN)	116.0190	0.000	1	116.0190	0.000	1	116.2145	0.314	4	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-2:	C[5](C[5]C[5,5]HH)2(CC3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H){1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2{1|N<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CH3)2(CN)	116.0510	0.000	1	116.2797	0.446	3	116.2145	0.314	4	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-2:	C[5](C[5]C[5,5]HH)2(CC3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(H)2{1|C<4>,1|N<3>,5|H<1>}	C(C[5]C[5]2H)(CH3)2(CN)	116.3940	0.902	2	116.2797	0.446	3	116.2145	0.314	4	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(H)2{1|H<1>,2|O<1>,5|C<4>}	C(C[5]C[5]2H)(CH3)2(OH)	111.8380	0.000	1	111.8380	0.000	1	113.0630	3.001	2	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCCO)(H){2|C<3>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(H)2{2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	114.2880	0.000	1	114.2880	0.000	1	113.0630	3.001	2	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:N-2:	C[5](C[5]C[5]HH)2(CCCN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CF3)(CH3)(NC)	116.9325	0.037	2	116.9325	0.001	2	116.9325	0.001	2	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,5,6]HO)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,5,6]HH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,5,6]HO)(C[5]C[5]HH)(CCCO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]C[5]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(OH)	115.4170	0.847	2	115.4170	0.718	2	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	114.8770	0.000	1	114.8770	0.000	1	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCCO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	114.9840	0.000	1	114.9840	0.000	1	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2H)(CH3)2(OH)	110.8700	0.000	1	110.8700	0.000	1	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(OH)	113.2270	0.000	1	113.2270	0.000	1	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)2(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	117.0540	0.000	1	117.0540	0.000	1	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	117.5780	0.000	1	117.5780	0.000	1	114.9280	4.586	8	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|O<2>,3|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	112.5013	0.127	3	112.5013	0.016	3	112.5013	0.016	3	114.2024	4.188	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:3:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-3:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	114.2090	0.000	1	114.2090	0.000	1	114.2090	0.000	1	114.2090	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HH)(CC3)(H)	C[5](C[5,5]C[4x5]O[5]H)(C[5]C[3x5]CH)(H)2	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HH)(CC3)(H){1|C<3>,2|C<4>,3|H<1>,4|O<2>}	C[5](C[5,5]C[4x5]O[5]H)(C[5]C[3x5]CH)(H)2{1|C<3>,4|C<4>}	C(C[5]C[3x5]C[5]H)(CH3)3	115.4070	0.000	1	115.4070	0.000	1	115.4070	0.000	1	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2H)(CCHH)(CH3)2	114.0945	0.745	2	115.4433	2.611	4	115.3318	0.924	13	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2H)(CCHH)(CH3)2	116.7920	0.025	2	115.4433	2.611	4	115.3318	0.924	13	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CH3)3	114.8830	0.000	1	114.8830	0.000	1	115.3318	0.924	13	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]HH)2(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]HH)2(CC3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CH3)3	115.5900	0.909	4	115.5900	0.826	4	115.3318	0.924	13	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]HH)2(CC3)(H)	C[5](C[5]C[5]CH)2(H)2	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]HH)2(CC3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)2(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CH3)3	115.0745	0.014	4	115.0745	0.000	4	115.3318	0.924	13	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:4:4:4:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)2(CH3)2	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Fe<6>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)2(CH3)2	116.0744	0.407	8	116.0744	0.166	8	116.0744	0.166	8	115.6053	0.715	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:1:1:	4:5:1:1:	N[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-5:H-1:H-1:	C[5](N[5]C[5]LiC)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2	C(C[5]C[5]N[5]H)(OLi4)(H)2	C[5](N[5]C[5]LiC)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|Li<4>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OLi4)(H)2	115.8397	1.061	3	115.8397	1.125	3	115.8397	1.125	3	115.8397	1.125	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)2(OSi)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OSi)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HO)(CH3)(H){1|H<1>,5|C<4>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CC)(OH)(H){1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(H)3	113.7940	0.000	1	113.7940	0.000	1	113.7940	0.000	1	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]O[5]H)(CH3)(H){1|O<2>,2|H<1>,5|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H){1|C<3>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]H)(H)3	114.1210	0.000	1	114.1210	0.000	1	114.1210	0.000	1	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]CH)(OH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]CH)(OH)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	115.1510	0.000	1	114.1608	1.107	4	114.1608	1.107	4	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]CH)(OH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]CH)(OH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.9250	0.000	1	114.1608	1.107	4	114.1608	1.107	4	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]CH)(OH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HO)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]CH)(OH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	113.2835	0.467	2	114.1608	1.107	4	114.1608	1.107	4	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.3250	0.000	1	114.1270	2.870	2	114.1270	2.870	2	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CH3)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	112.9290	0.000	1	114.1270	2.870	2	114.1270	2.870	2	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:F-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(CH3)(F)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2F)(H)3	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(CH3)(F){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]2F)(H)3	117.8560	0.000	1	117.8560	0.000	1	117.4735	0.293	2	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:F-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(F)	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OP)(H)	C(C[5]C[5]2F)(H)3	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(F){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CF)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>}	C(C[5]C[5]2F)(H)3	117.0910	0.000	1	117.0910	0.000	1	117.4735	0.293	2	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5,6]HO)(C[5]C[3,5]HN)(CH3)(H)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3,5,6]HO)(C[5]C[3,5]HN)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(C[5]C[5]CH)(OC)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.7630	0.000	1	113.7630	0.000	1	113.7630	0.000	1	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:N-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HN)(C[5]C[5]HH)(CH3)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]CH)(NS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HN)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5]3)(C[5]C[5]CH)(NS)(H){2|C<4>,8|H<1>}	C(C[5]C[5]2H)(H)3	116.3450	0.000	1	116.3450	0.000	1	116.3450	0.000	1	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(OSi)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	112.5120	0.147	2	112.5120	0.022	2	113.2580	1.680	3	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(CH3)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HO)(C[5]N[5,5]CH)(CH3)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(OH)(H){3|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.7500	0.000	1	114.7500	0.000	1	113.2580	1.680	3	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OC)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.3030	0.000	1	113.3030	0.000	1	114.1762	0.986	6	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(OSi)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.4870	0.000	1	114.4870	0.000	1	114.1762	0.986	6	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)2(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HO)2(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.8640	0.000	1	113.4270	0.382	2	114.1762	0.986	6	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)2(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HO)2(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	112.9900	0.000	1	113.4270	0.382	2	114.1762	0.986	6	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)2(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HO)2(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OSi)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.6780	0.000	1	115.2065	0.445	2	114.1762	0.986	6	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)2(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HO)2(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(OSi)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.7350	0.000	1	115.2065	0.445	2	114.1762	0.986	6	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:S-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HS)(C[5]N[5]HH)(CH3)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(SC[6a])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]HS)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(SC[6a])(H){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]2H)(H)3	115.3760	0.000	1	115.3760	0.000	1	115.3760	0.000	1	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.0315	0.202	2	116.0315	0.041	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.7570	0.000	1	113.7570	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OSi)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OSi)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.6260	0.000	1	113.6260	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	111.7360	0.000	1	111.7360	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.6625	0.462	2	115.6625	0.213	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.5841	0.618	15	115.2096	1.812	30	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.2139	1.814	9	115.2096	1.812	30	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.1875	1.384	2	115.2096	1.812	30	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.0565	1.299	4	115.2096	1.812	30	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)2(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)2(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.6430	0.000	1	113.6430	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	115.1795	0.647	2	115.1795	0.419	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(OC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.2920	0.000	1	114.7135	0.669	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(OC)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	114.1350	0.000	1	114.7135	0.669	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(OH)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	114.3200	0.000	1	114.3200	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.2665	0.793	2	114.2665	0.628	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.5970	0.000	1	116.5970	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(H)3	114.0775	2.809	2	114.0775	7.892	2	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(OC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	115.2490	0.000	1	115.2490	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(OH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	112.9890	0.000	1	112.9890	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(H)3	115.6090	0.000	1	115.6090	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HO)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(OC)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	116.4070	0.000	1	116.4070	0.000	1	115.0016	1.865	52	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(Br)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(Br)(H)2	110.3525	0.937	2	110.3525	0.878	2	110.3525	0.878	2	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]2H)(CH3)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	116.0820	0.000	1	116.0820	0.000	1	115.5238	1.076	4	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	114.1610	0.000	1	114.1610	0.000	1	115.5238	1.076	4	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]CH)(O[5]C[5])(H){3|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	115.9260	0.858	2	115.9260	0.737	2	115.5238	1.076	4	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[6]C[6]O[6]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[5](C[6]C[6]O[6]C)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	117.7190	1.085	3	117.7190	1.176	3	117.7190	1.176	3	114.8688	2.645	83	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OSi)(H)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CHHO)(H){2|C<3>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OSi)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	112.0060	0.000	1	112.0060	0.000	1	112.0060	0.000	1	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	115.3430	0.000	1	115.3430	0.000	1	112.4375	16.884	2	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5]S[6]2)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HO)(OC)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5]S[6]2)(C[5]C[5]HO)(CHHO)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HO)(OC)(H){2|H<1>,2|S<2>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	109.5320	0.000	1	109.5320	0.000	1	112.4375	16.884	2	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(OC)(H)2	114.7400	0.000	1	114.7400	0.000	1	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]C[5]HO)(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H){1|H<1>,1|N<3>,2|F<1>}	C(C[5]C[5]2H)(OH)(H)2	113.2907	0.527	3	113.2907	0.278	3	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]FH)(C[5]C[5]HO)(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H){1|F<1>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.4040	0.000	1	112.4040	0.000	1	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(OC)(H)2	113.4150	0.000	1	113.4150	0.000	1	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H){1|N<3>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	113.5410	0.000	1	113.5410	0.000	1	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	112.3890	1.083	3	112.3890	1.173	3	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OSi)(H)	C(C[5]C[5]2H)(OSi)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OSi)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(OSi)(H)2	112.9940	0.000	1	112.9940	0.000	1	113.1030	0.801	11	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	115.3010	0.000	1	115.3010	0.000	1	115.3010	0.000	1	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O[5]H)(CHHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]N[5])(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O[5]H)(CHHO)(H){1|H<1>,2|C<3>,3|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]N[5])(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	113.4310	0.000	1	113.4310	0.000	1	113.4310	0.000	1	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[6]C[6,6]C[6]C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6,6]C[6]C)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(OH)(H)2	110.6010	0.000	1	110.6010	0.000	1	110.6010	0.000	1	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]CH)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	113.4460	0.000	1	113.4460	0.000	1	113.8785	0.374	2	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	114.3110	0.000	1	114.3110	0.000	1	113.8785	0.374	2	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:1:1:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5,6]HO)(C[5]N[5,6]CH)(OH)(H)	C(C[5]N[5,6]C[5]H)(OH)(H)2	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]HO)(C[5]N[5,6]CH)(OH)(H){2|C<4>,2|H<1>}	C(C[5]N[5,6]C[5]H)(OH)(H)2	115.0340	0.000	1	115.0340	0.000	1	115.0340	0.000	1	113.1569	2.286	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CHOO)(H)	C[5](C[5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CHOO)(H){1|C<3>,1|O<1>,2|O<2>}	C[5](C[5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5]2H)(OC)2(H)	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHH)(H){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]H)(COO)(H)2	113.9860	0.000	1	113.9860	0.000	1	113.9860	0.000	1	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]H)(NCH)(H)2	116.3240	0.000	1	116.3240	0.000	1	114.0410	10.424	2	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]H)(NOO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(H){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CH)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]H)(NOO)(H)2	111.7580	0.000	1	111.7580	0.000	1	114.0410	10.424	2	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5,5]HO)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(OC)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(NCH)(H)2	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CCHH)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OSi)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(COO)(H)2	113.0380	1.612	2	113.0380	2.599	2	113.0380	2.599	2	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.9090	0.000	1	112.9090	0.000	1	114.8275	7.361	2	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]2H)(CCH)(H)2	116.7460	0.000	1	116.7460	0.000	1	114.8275	7.361	2	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	C(C[5]C[5]2H)(CCH)(H)2	113.0360	0.000	1	113.0360	0.000	1	113.0360	0.000	1	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[6a]-3:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CN[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(N[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CN[6a]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(N[6a]C[6a]2)(H)2	112.8160	0.000	1	112.8160	0.000	1	112.8160	0.000	1	114.2262	5.188	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OC)(H)	120.1690	1.189	3	120.1690	1.413	3	116.3872	7.059	17	116.3872	7.059	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OC)(H)	118.1410	0.000	1	118.1410	0.000	1	116.3872	7.059	17	116.3872	7.059	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OC)(H)	115.6428	2.451	9	115.6428	6.008	9	116.3872	7.059	17	116.3872	7.059	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(CCC)(OH)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OH)(H)	114.7873	0.528	4	114.7873	0.278	4	116.3872	7.059	17	116.3872	7.059	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	113.6750	0.000	1	113.6750	0.000	1	113.6750	0.000	1	113.5187	0.028	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5a]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	113.6530	0.000	1	113.6530	0.000	1	113.6530	0.000	1	113.5187	0.028	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	113.3680	0.000	1	113.3680	0.000	1	113.3735	0.000	2	113.5187	0.028	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:3:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6]-3:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	113.3790	0.000	1	113.3790	0.000	1	113.3735	0.000	2	113.5187	0.028	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[3,5]C[3]2C[5])(C[5]C[3]O[5]H)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[3,5]CH)(O[5]C[5])(H)	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3]2C[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[3]C[3]O[3]H)(C[5]C[3,5]CH)(O[5]C[5])(H){1|O<1>,4|C<4>}	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	115.8320	0.000	1	115.8320	0.000	1	115.8320	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[3]O[5]H)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[3]C[3]O[3]H)(C[5]C[5,5]CH)(O[5]C[5])(H){1|N<3>,1|O<1>,3|C<4>}	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	117.8450	0.000	1	117.8450	0.000	1	118.1295	0.162	2	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[3]O[5]H)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5,5]CH)(O[5]C[5])(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[3]C[3]O[3]H)(C[5]C[5,5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	118.4140	0.000	1	118.4140	0.000	1	118.1295	0.162	2	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCHH)(H){1|C<3>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	111.1770	0.000	1	111.1770	0.000	1	111.1770	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C[5](C[5]C[5,6,6]CH)(C[5]C[5,6]HH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	116.2725	0.317	2	116.2725	0.101	2	116.2725	0.101	2	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3,5]O[5]H)(C[5]C[5]HH)(CCHH)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3,5]O[5]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,3|H<1>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	115.3343	1.153	3	115.3343	1.330	3	115.3343	1.330	3	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	117.3618	0.989	6	117.3618	0.977	6	116.2153	3.085	24	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]2H)(CCHO)(H)2	116.6612	1.192	10	116.6612	1.420	10	116.2153	3.085	24	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	110.4950	0.000	1	110.4950	0.000	1	116.2153	3.085	24	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,3|C<4>}	C(C[5]C[5]2H)(CC[3]HO)(H)2	115.4129	1.014	7	115.4129	1.029	7	116.2153	3.085	24	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[4,4,5,6,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[4,4,5,6,6]C[4,4,5,6,6]C[4,5,5,3x6]C[4,5,5,6])(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C[5](C[4,4,5,6,6]C[4,4,5,6,6]C[4,5,5,3x6]C[4,5,5,6])(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,7|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	114.5610	0.000	1	114.5610	0.000	1	114.5610	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,3|H<1>,5|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H)	C[5](C[5,5]C[5,5]O[5]2)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C[5](C[5,5]C[5,5]O[5]2)(C[5]C[5]CH)(OH)(H){1|H<1>,5|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	114.9900	0.000	1	114.9900	0.000	1	114.9900	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(OSi)(H){1|O<2>,2|C<4>,7|H<1>}	C(C[5]C[5]2H)(CHHO)(Cl)(H)	113.5400	0.000	1	113.5400	0.000	1	113.5400	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]HH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2Fe)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CC[5]HH)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(OH)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2Fe)(C[5]C[5]2H)(H)2	116.2736	1.150	5	116.2736	1.322	5	116.2736	1.322	5	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-2:H-1:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NC[6,6])(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NC[6,6])(H){4|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	114.4300	0.000	1	114.4300	0.000	1	114.4300	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:Br-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(OSi)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(Br)(H)	118.2480	0.000	1	118.2480	0.000	1	118.2480	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(OC)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	113.0380	0.000	1	113.0380	0.000	1	114.3825	3.615	2	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]2H)(CH3)(H)2	115.7270	0.000	1	115.7270	0.000	1	114.3825	3.615	2	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:S-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CHHS)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2H)(SC[6a]OO)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CHHS)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2H)(SC[6a]OO)(H)2	112.3800	0.000	1	112.3800	0.000	1	112.3800	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,2|O<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.1490	0.000	1	116.1490	0.000	1	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	115.2257	1.058	3	115.2257	1.119	3	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	117.5690	0.000	1	117.5690	0.000	1	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.3407	1.362	3	113.8028	1.528	5	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	113.8640	0.000	1	113.8028	1.528	5	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	115.1280	0.000	1	113.8028	1.528	5	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	115.0830	0.000	1	113.5685	4.587	2	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(H)2	112.0540	0.000	1	113.5685	4.587	2	114.6288	2.784	12	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]N[5]H)(NH3)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHN)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(NH3)(H)2	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1	115.4579	3.939	60	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]O[5]H)(CCHO)(H)	C[5](C[5]C[5,5,6]CH)(C[5]C[5]2H)(O[5]C[5])(H)	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]O[5]H)(CCHO)(H){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C[5](C[5]C[5,5,6]CH)(C[5]C[5]2H)(O[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,5|C<4>}	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	114.8040	0.000	1	114.8040	0.000	1	114.8040	0.000	1	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(OC)(H)	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HO)(CCHO)(H){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	114.1515	0.786	2	114.1515	0.617	2	114.1515	0.617	2	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	111.4510	0.000	1	111.4510	0.000	1	114.5580	19.307	2	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(OC)(H)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(OC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	117.6650	0.000	1	117.6650	0.000	1	114.5580	19.307	2	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	119.3405	0.091	2	119.3405	0.008	2	119.6413	0.276	3	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3]O[3]H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	120.2430	0.000	1	120.2430	0.000	1	119.6413	0.276	3	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CCHO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(CH3)(OSi)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(OH)(H){2|C<3>,4|H<1>}	C(C[5]C[5]2H)(CH3)(OSi)(H)	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[3]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[3]HO)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[3]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	116.5930	0.000	1	116.5930	0.000	1	116.5930	0.000	1	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	115.5130	0.000	1	115.5130	0.000	1	114.9628	3.742	5	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	114.8252	2.205	4	114.8252	4.863	4	114.9628	3.742	5	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)2(ON)(H)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(ON)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	115.1620	0.000	1	115.1620	0.000	1	116.7665	1.304	4	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)2(OSi)(H)	C(C[5]C[5]2H)(CC3)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OSi)(H){4|H<1>}	C(C[5]C[5]2H)(CC3)(OSi)(H)	116.7980	0.000	1	116.7980	0.000	1	116.7665	1.304	4	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)2(OSi)(H)	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)2(OSi)(H){4|H<1>}	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	117.5530	0.314	2	117.5530	0.099	2	116.7665	1.304	4	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2H)2(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H){4|H<1>}	C(C[5]C[5]2H)2(OH)(H)	115.4680	0.000	1	115.4680	0.000	1	115.4680	0.000	1	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]HO)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	116.0000	0.000	1	116.0000	0.000	1	116.0000	0.000	1	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	112.5127	0.491	3	112.5127	0.242	3	112.6207	1.157	6	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	114.5110	0.000	1	112.9325	4.983	2	112.6207	1.157	6	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	111.3540	0.000	1	112.9325	4.983	2	112.6207	1.157	6	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	112.3210	0.000	1	112.3210	0.000	1	112.6207	1.157	6	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[6]C[6]2H)(O[5]C[5])(H)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[6]C[6]2H)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CCHH)(OC)(H)	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1	115.0884	6.432	28	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	113.3040	0.000	1	113.3040	0.000	1	113.3040	0.000	1	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){4|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	111.4750	0.000	1	111.4750	0.000	1	111.6973	0.983	3	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){4|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	110.8360	0.000	1	110.8360	0.000	1	111.6973	0.983	3	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){4|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	112.7810	0.000	1	112.7810	0.000	1	111.6973	0.983	3	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2H)(CHHO)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2H)(CHHO)(COO)(H)	114.4530	0.000	1	114.4530	0.000	1	114.7935	0.232	2	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(OH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	115.1340	0.000	1	115.1340	0.000	1	114.7935	0.232	2	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H)	C[5](C[5]C[5]CH)2(OC)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)2(OC)(H){1|N<3>,3|H<1>}	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	112.0000	0.914	2	112.0000	0.835	2	112.0000	0.835	2	112.7479	2.306	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]O)(C[5]C[5,5,6]CH)(OH)(H)	C(C[5]C[5,5,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H){3|C<4>,4|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]O)(C[5]C[5,5,6]CH)(OH)(H){1|O<2>,6|C<4>}	C(C[5]C[5,5,6]C[5]H)(CH3)2(H)	113.6430	0.000	1	113.6430	0.000	1	113.6430	0.000	1	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]CO)(OH)(H)	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]CO)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CH3)2(H)	114.9040	0.000	1	114.9040	0.000	1	114.9040	0.000	1	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OC)(H){4|C<4>}	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	114.3760	0.000	1	114.3760	0.000	1	113.9718	1.183	4	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	112.9690	0.000	1	112.9690	0.000	1	113.9718	1.183	4	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(OH)(H){4|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	113.2220	0.000	1	113.2220	0.000	1	113.9718	1.183	4	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OSi)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OSi)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	115.3200	0.000	1	115.3200	0.000	1	113.9718	1.183	4	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	112.9590	1.666	2	112.9590	2.775	2	114.0107	4.706	3	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)2(ON)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(ON)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	116.1140	0.000	1	116.1140	0.000	1	114.0107	4.706	3	114.0518	1.736	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(OC)(H)	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	115.0610	0.000	1	115.0610	0.000	1	115.0610	0.000	1	115.6528	3.571	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(OH)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	115.6528	3.571	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,5,6]HO)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,5,6]HO)(C[5]C[5]HH)(CCCO)(H){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]CH)(OH)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	116.7060	0.791	2	116.7060	0.625	2	116.7060	0.625	2	115.6528	3.571	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCO)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(OH)(H)	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(OH)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	118.1280	0.000	1	118.1280	0.000	1	118.1280	0.000	1	115.6528	3.571	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(OH)(H){1|O<2>,3|C<4>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	113.1210	0.000	1	113.1210	0.000	1	113.1210	0.000	1	115.6528	3.571	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:1:	4:4:4:4:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HO)(CC3)(H)	C[5](C[5,5]C[4x5]O[5]H)(C[5]C[3x5]CH)(OH)(H)	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HO)(CC3)(H){1|C<3>,2|C<4>,3|H<1>,4|O<2>}	C[5](C[5,5]C[4x5]O[5]H)(C[5]C[3x5]CH)(OH)(H){1|C<3>,4|C<4>}	C(C[5]C[3x5]C[5]H)(CH3)3	116.2530	0.000	1	116.2530	0.000	1	116.2530	0.000	1	116.2530	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-2:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CN)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CN)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	113.2465	2.182	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-2:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)(OH)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]CH)(CCHH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)(OH){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.2020	0.000	1	112.2020	0.000	1	112.2020	0.000	1	113.2465	2.182	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(OH)	C(C[5]C[5]2H)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(O[5]C[5])(OH){1|C<4>,1|N<4>,3|C<3>,5|H<1>}	C(C[5]C[5]2H)(CN[5]HH)(H)2	116.8440	0.020	2	116.8440	0.000	2	116.8440	0.000	2	116.8440	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:4:	4:4:1:1:	C-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:O[5]-2:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<4>,1|O<2>}	C[5](C[5]C[5]CH)(CC[6,6]HH)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	115.0520	0.000	1	115.0520	0.000	1	115.0520	0.000	1	115.0520	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:2:4:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:O[5]-2:C-4:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H)	C[5](C[3]C[3]O[3]C)(C[5]C[5]CH)(O[5]C[5])(CCHO)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H){1|O<1>,1|O<2>,2|C<4>}	C[5](C[3]C[3]O[3]C)(C[5]C[5]CH)(O[5]C[5])(CCHO){1|O<1>,4|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	119.8235	0.110	2	119.8235	0.012	2	119.8235	0.012	2	119.8235	0.012	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	111.8260	0.000	1	111.8260	0.000	1	111.8260	0.000	1	111.5810	0.045	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]2C)(C[5]N[5]O)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]O[5]2C)(C[5]N[5]O)(H){2|H<1>,3|C<4>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	111.4585	0.019	2	111.4585	0.000	2	111.4585	0.000	2	111.5810	0.045	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(CH3)(H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(COO)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	115.1700	0.000	1	115.1700	0.000	1	115.1700	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]H)(H)3	116.0020	0.000	1	116.0020	0.000	1	116.0020	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]CH)(CH3)(H)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(COO)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]CH)(CH3)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(COO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.8860	0.000	1	114.8860	0.000	1	114.8860	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(CH3)(H)	C[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CH)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]CH)(CCH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	115.2050	0.000	1	115.2050	0.000	1	115.2050	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(C[5]C[5]O[5])(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[5]H)(CH3)(H){1|C<4>,1|O<2>,2|O<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(C[5]C[5]O[5])(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	111.2890	0.000	1	111.7025	0.342	2	111.6723	0.174	3	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]C[6a]H)(CH3)(H){1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H){2|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	112.1160	0.000	1	111.7025	0.342	2	111.6723	0.174	3	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(CH3)(H)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(CH3)(H){2|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(C[6a]C[6a]2)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	111.6120	0.000	1	111.6120	0.000	1	111.6723	0.174	3	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]HH)(COO)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CH3)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]HH)(COO)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5,6]HO)(C[5]C[3,5]HN)(CH3)(H)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3,5,6]HO)(C[5]C[3,5]HN)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.1400	0.000	1	114.1400	0.000	1	114.1400	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[4,5]CH)(C[5]S[5]HH)(CF3)(H)	C[5](C[4,5]C[4]2S[5])(C[5]C[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[4,5]CH)(C[5]S[5]HH)(CF3)(H){2|C<4>}	C[5](C[4,5]C[4]2S[5])(C[5]C[5]CH)(CC[6a]O)(H){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(F)3	113.6870	0.000	1	113.6870	0.000	1	113.6870	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(CH3)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CN[5]O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(CH3)(H){1|C<4>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(CN[5]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	111.8300	0.000	1	111.8300	0.000	1	114.2270	1.799	5	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(CH3)(H){1|C<3>,1|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,2|O<2>}	C(C[5]C[5]2H)(H)3	114.8263	0.068	4	114.8263	0.005	4	114.2270	1.799	5	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	113.0580	0.000	1	113.0580	0.000	1	113.2486	1.211	5	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	112.6680	0.174	3	112.6680	0.030	3	113.2486	1.211	5	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(COO)(H){3|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.1810	0.000	1	115.1810	0.000	1	113.2486	1.211	5	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:B-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]BH)(C[5]P[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]P[5]BH)(BC[6a]2)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]BH)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]P[5]BH)(BC[6a]2)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.3440	0.822	2	114.3440	0.675	2	114.3440	0.675	2	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[5]C[5]2H)(F)3	115.1917	0.692	3	115.1917	0.479	3	114.5705	1.863	4	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CF3)(H)	C[5](C[5]C[6a]2S[5])(C[5]C[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2H)(F)3	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CF3)(H){2|C<3>}	C[5](C[5]C[6a]2S[5])(C[5]C[5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2H)(F)3	112.7070	0.000	1	112.7070	0.000	1	114.5705	1.863	4	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]O)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	113.1850	0.666	2	113.1850	0.444	2	114.1886	2.273	7	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.0660	0.000	1	114.0660	0.000	1	114.1886	2.273	7	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)2(CCO)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	113.8620	0.000	1	115.6455	6.362	2	114.1886	2.273	7	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(CCO)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	117.4290	0.000	1	115.6455	6.362	2	114.1886	2.273	7	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)(H){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCC)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.7965	0.500	2	113.7965	0.250	2	114.1886	2.273	7	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	C[5](C[5]C[5]CH)2(NCC)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	113.2903	0.348	3	113.2903	0.121	3	113.8995	1.565	4	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H){4|C<3>,4|H<1>}	C(C[5]C[5]2H)(H)3	115.7270	0.000	1	115.7270	0.000	1	113.8995	1.565	4	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	P[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H){1|Se<1>,3|C<3>}	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	Si[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)(H)	C[5](Si[5]O[5]CC)(C[5]C[5]CH)(CCH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)(H){2|C<3>,2|C<4>}	C[5](Si[5]O[5]CC)(C[5]C[5]CH)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(H)3	113.6660	0.000	1	113.6660	0.000	1	113.6660	0.000	1	113.8444	1.937	40	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H)	C(C[5]C[5,5]C[5]H)(OH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H){2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]H)(OH)(H)2	114.4860	0.000	1	114.4860	0.000	1	114.4860	0.000	1	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCO)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCO)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(C[5]C[5]2H)(NN)(H)2	114.6370	0.000	1	114.6370	0.000	1	114.6370	0.000	1	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHS)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCH)(H)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHS)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCH)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]C[5a]H)(C[5]C[5]CH)(CNO)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CHHO)(H){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,5]C[5a]H)(C[5]C[5]CH)(CNO)(H){2|C<3>,2|H<1>,2|N<2>}	C(C[5]C[5]2H)(OC)(H)2	115.8890	0.328	2	115.8890	0.108	2	115.9000	0.462	4	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(H){1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(OH)(H)2	115.9110	1.130	2	115.9110	1.277	2	115.9000	0.462	4	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHHO)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(OC)(H)2	107.3900	0.000	1	107.3900	0.000	1	107.3900	0.000	1	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(N[5]C[5]2)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(N[5]C[5]2)(H){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5]2H)(OH)(H)2	114.4840	0.000	1	114.4840	0.000	1	114.4840	0.000	1	114.1427	7.742	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:Br-1:	C[5]-4:C-3:Br-1:H-1:	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(Br)	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(Br){4|H<1>}	C(C[5]C[5]2H)(CCO)(Br)(H)	111.2730	0.000	1	111.2730	0.000	1	111.2730	0.000	1	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:Br-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(C[5]C[5]2H)(CCO)(Br)(H)	113.3520	0.000	1	113.3520	0.000	1	113.3520	0.000	1	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	116.1070	0.000	1	116.1070	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	115.8814	1.993	5	115.8814	3.972	5	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){4|H<1>}	C(C[5]C[5]2H)(COO)(H)2	111.4770	0.000	1	111.4770	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	114.7410	0.000	1	114.7410	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|C<2>,1|C<3>,1|H<1>}	C(C[5]C[5]2H)(COO)(H)2	113.5090	0.000	1	112.1355	3.773	2	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	110.7620	0.000	1	112.1355	3.773	2	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	116.7690	0.000	1	116.7690	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CHN)(H)2	111.4470	0.000	1	111.4470	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCO)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCO)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	114.2120	0.000	1	114.2120	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCN)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCN)(H){2|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	111.3960	0.000	1	111.3960	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CCHH)(H)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CHO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CHO)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	113.1980	0.000	1	113.1980	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[5]CH)2(CCO)(H)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCO)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[5,6]O)(H)2	113.2250	0.000	1	113.2250	0.000	1	114.1406	5.174	16	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(C[5]C[5]2H)(C[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(C[5]C[5]2H)(C[5]C[5]2)(H)2	116.0250	0.000	1	116.0250	0.000	1	116.0250	0.000	1	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	111.5820	0.000	1	111.5820	0.000	1	111.5820	0.000	1	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	C(C[5]C[5]2H)(NCH)(H)2	113.3280	2.612	2	113.3280	6.823	2	113.3280	6.823	2	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2H)(COO)(H)2	117.3510	0.000	1	117.3510	0.000	1	117.3510	0.000	1	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CHHN)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H)	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CHHN)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2H)(NOO)(H)2	114.3420	4.627	3	114.3420	21.408	3	114.3420	21.408	3	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H)	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H){2|C<3>,5|C<4>}	C(C[5]C[5]2H)(CNO)(H)2	114.0622	1.168	5	114.0622	1.364	5	113.9324	0.974	7	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<5>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H){2|C<3>,5|C<4>}	C(C[5]C[5]2H)(COO)(H)2	113.3940	0.000	1	113.6080	0.092	2	113.9324	0.974	7	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]Co)(H){2|C<3>,5|C<4>}	C(C[5]C[5]2H)(COO)(H)2	113.8220	0.000	1	113.6080	0.092	2	113.9324	0.974	7	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	117.5270	0.000	1	117.5270	0.000	1	117.5270	0.000	1	114.1344	5.320	34	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)(H){4|H<1>}	C(C[5]C[5]2H)(CCH)(OC)(H)	112.9500	0.839	2	112.9500	0.703	2	112.9500	0.703	2	112.9500	0.703	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(H){4|H<1>}	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]CH)(CCO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	113.7110	0.000	1	113.7110	0.000	1	113.7110	0.000	1	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[3]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H){2|H<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	117.4120	2.807	3	117.4120	7.879	3	117.4120	7.879	3	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CC[3]HH)(H)2	112.1950	0.000	1	112.1950	0.000	1	113.7643	4.794	4	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCCH)(H)2	115.4920	0.000	1	115.4920	0.000	1	113.7643	4.794	4	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	115.7970	0.000	1	115.7970	0.000	1	113.7643	4.794	4	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	111.5730	0.000	1	111.5730	0.000	1	113.7643	4.794	4	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	119.0920	0.861	2	119.0920	0.742	2	119.0920	0.742	2	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H){1|N<2>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){1|H<1>,1|O<2>,4|C<3>}	C(C[5]C[5]2H)(CCHH)(H)2	112.3190	0.000	1	112.3190	0.000	1	112.3190	0.000	1	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:N[5]-3:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H){2|C<4>,8|H<1>}	C(C[5]C[5]2H)(CCHH)(Cl)(H)	115.7180	0.000	1	115.7180	0.000	1	113.8660	2.454	4	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6]-4:N[5]-3:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H)	C(C[5]C[5]2H)(CH3)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H){2|C<4>,8|H<1>}	C(C[5]C[5]2H)(CH3)(Cl)(H)	113.2487	1.181	3	113.2487	1.394	3	113.8660	2.454	4	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-4:C-3:H-1:	C[5]-4:C-4:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCFF)(H)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	C(C[5]C[5]2H)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCFF)(H){4|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){4|H<1>}	C(C[5]C[5]2H)(CF3)(F)2	112.6690	0.000	1	112.6690	0.000	1	112.6690	0.000	1	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CCO)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]CH)(CCHH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	115.8790	0.000	1	115.8790	0.000	1	115.8790	0.000	1	115.0305	7.217	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H)	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H){1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	113.9960	0.000	1	113.9960	0.000	1	113.9960	0.000	1	116.5058	3.980	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	115.8060	0.000	1	115.8060	0.000	1	115.8060	0.000	1	116.5058	3.980	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H)	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(OH)(H)	118.0870	0.000	1	118.0870	0.000	1	118.0870	0.000	1	116.5058	3.980	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6,6]C)(H)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6,6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	118.1340	0.000	1	118.1340	0.000	1	118.1340	0.000	1	116.5058	3.980	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(H){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CCO)(H)	114.8215	1.293	2	114.8215	1.673	2	114.9513	0.912	4	117.4611	7.856	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	C(C[5]C[5]2H)(CHHO)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CHHO)(COO)(H)	115.7870	0.000	1	115.7870	0.000	1	114.9513	0.912	4	117.4611	7.856	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CH3)(CCH)(H)	114.3750	0.000	1	114.3750	0.000	1	114.9513	0.912	4	117.4611	7.856	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHN)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(H){4|H<1>}	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	119.3490	0.550	2	119.3490	0.303	2	119.3490	0.303	2	117.4611	7.856	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	120.5930	0.102	2	120.5930	0.010	2	120.5930	0.010	2	117.4611	7.856	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,5,6,6]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	114.5130	0.000	1	114.5130	0.000	1	114.5130	0.000	1	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(CCO)(H){2|C<3>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	115.7290	0.000	1	115.7290	0.000	1	116.1543	0.221	3	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H)	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H){2|C<3>}	C(C[5]C[5,6]C[5]H)(CH3)2(H)	116.3670	0.413	2	116.3670	0.171	2	116.1543	0.221	3	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CH3)2(H)	116.7950	0.000	1	116.7950	0.000	1	115.3237	1.964	3	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCCH)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(CHO)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]CH)(CHO)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	114.5880	0.824	2	114.5880	0.680	2	115.3237	1.964	3	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[3]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCO)(H){2|H<1>}	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	119.8500	1.205	2	119.8500	1.452	2	119.8500	1.452	2	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]2)(H)	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(C[5]C[5]2)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]2H)(CCHO)(CH3)(H)	117.2645	0.684	2	117.2645	0.468	2	116.1740	3.801	3	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]2H)(C[5]O[5]HO)(CCCH)(H)	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]2H)(C[5]O[5]HO)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	113.9930	0.000	1	113.9930	0.000	1	116.1740	3.801	3	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H)	C[5](C[5]C[5]CH)2(NOO)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(NOO)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	114.4180	1.778	2	114.4180	3.160	2	114.4180	3.160	2	116.1432	4.207	14	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]C)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	120.0040	0.000	1	120.0040	0.000	1	120.0040	0.000	1	120.0040	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H){1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)2	119.1940	0.000	1	119.5210	0.081	3	117.5680	4.952	6	117.5680	4.952	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)2	119.6845	0.028	2	119.5210	0.081	3	117.5680	4.952	6	117.5680	4.952	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCN)(H)	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCN)(H){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)2	116.0795	0.648	2	116.0795	0.420	2	117.5680	4.952	6	117.5680	4.952	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(H)	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)3	114.6860	0.000	1	114.6860	0.000	1	117.5680	4.952	6	117.5680	4.952	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	118.7640	0.000	1	118.6014	1.921	10	117.9844	4.295	15	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OC){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	118.5833	1.469	9	118.6014	1.921	10	117.9844	4.295	15	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	118.6870	0.253	2	116.7504	7.856	5	117.9844	4.295	15	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CH3)(H){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCO)(OH){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	115.4593	3.071	3	116.7504	7.856	5	117.9844	4.295	15	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.8750	0.000	1	115.8750	0.000	1	115.9500	0.011	2	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.0250	0.000	1	116.0250	0.000	1	115.9500	0.011	2	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(COO)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)2(COO)(OH){4|H<1>}	C(C[5]C[5]2H)(H)3	113.8395	0.682	2	113.8395	0.466	2	113.8395	0.466	2	117.3339	5.289	19	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]S[5]HH)(CCHH)(H)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]S[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	114.0380	0.000	1	114.0380	0.000	1	114.0380	0.000	1	115.5595	4.630	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:N-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(COO)(NC)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(COO)(NC){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(COO)(H)2	117.0810	0.000	1	117.0810	0.000	1	117.0810	0.000	1	115.5595	4.630	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]2H)(CCC)(OC)(H)	116.4703	1.163	3	117.4405	4.644	8	117.0476	4.620	17	117.0476	4.620	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OC)(H)	118.0226	2.514	5	117.4405	4.644	8	117.0476	4.620	17	117.0476	4.620	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	C(C[5]C[5]2H)(CCC)(OH)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OH)(H)	118.6437	0.727	4	118.6437	0.529	4	117.0476	4.620	17	117.0476	4.620	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]2H)(CCC)(OC)(H)	117.7860	0.000	1	115.1422	2.561	5	117.0476	4.620	17	117.0476	4.620	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCC)(OC)(H)	114.4813	0.709	4	115.1422	2.561	5	117.0476	4.620	17	117.0476	4.620	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:C[5]-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C[5](C[3]C[3,5]O[3]H)(C[5]C[5]CH)(C[5]O[5]O)(OH)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[3]C[3,5]O[3]H)(C[5]C[5]CH)(C[5]O[5]O)(OH){4|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	116.3610	0.000	1	116.3610	0.000	1	116.3610	0.000	1	116.4530	3.436	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(CCHH)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCC)(OSi)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(CCHH)(H){1|C<4>,1|N<2>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCC)(OSi){1|C<4>,1|N<2>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	116.4530	3.436	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(OH)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	114.2110	0.000	1	114.2110	0.000	1	114.2110	0.000	1	116.4530	3.436	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(OH)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(OH){4|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	118.7490	0.000	1	118.7490	0.000	1	118.7490	0.000	1	116.4530	3.436	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[3]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[3]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[3]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	116.6040	0.000	1	116.6040	0.000	1	116.6040	0.000	1	115.4845	2.507	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C[6]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(OC)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	114.3650	0.000	1	114.3650	0.000	1	114.3650	0.000	1	115.4845	2.507	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:2:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCH)(OH)	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCH)(OH){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	115.2600	0.000	1	115.2600	0.000	1	115.2600	0.000	1	115.2600	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]CC)(CH3)(H)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(COO)2	C(C[5]C[4,5]C[5]H)(H)3	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]CC)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[4,5]C[5]H)(H)3	112.5760	0.000	1	112.5760	0.000	1	112.5760	0.000	1	112.5760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:2:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:S-3:C-3:	C[5]-4:O-2:O-2:H-1:	C[5](C[5]C[5,6]CS)(C[5]N[5,6]CH)(CHOO)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(SC[6a]O)(COO)	C(C[5]C[5]2H)(OC)2(H)	C[5](C[5]C[5,6]CS)(C[5]N[5,6]CH)(CHOO)(H){1|H<1>,2|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(SC[6a]O)(COO){1|H<1>,4|C<3>}	C(C[5]C[5]2H)(OC)2(H)	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCH)(COO)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCH)(COO){1|H<1>,1|S<4>,3|C<3>}	C(C[5]C[5]2H)(CCH)(H)2	118.6080	0.000	1	118.6080	0.000	1	118.6080	0.000	1	118.6106	6.387	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CN)(CHHN)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO)	C(C[5]C[5]2H)(NOO)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CN)(CHHN)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO){2|H<1>,4|C<3>}	C(C[5]C[5]2H)(NOO)(H)2	118.6112	2.918	4	118.6112	8.516	4	118.6112	8.516	4	118.6106	6.387	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:3:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(OC)(H)	116.3200	0.000	1	116.3200	0.000	1	116.3200	0.000	1	116.3200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]N)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3,5]C[3]N)(C[5]C[5]CC)(CCHH)(H){5|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	113.4140	0.000	1	113.4140	0.000	1	113.4140	0.000	1	114.9973	3.846	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	117.1910	0.000	1	117.1910	0.000	1	117.1910	0.000	1	114.9973	3.846	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]CC)2(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO)	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[5](C[5]C[5]CC)2(CC[6]HH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO){1|H<1>,3|C<4>}	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	114.3870	0.000	1	114.3870	0.000	1	114.3870	0.000	1	114.9973	3.846	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[3x5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]CC)(CCCH)(H)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(COO)2	C(C[5]C[3x5]C[5]H)(CH3)2(H)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]CC)(CCCH)(H){2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(COO)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[3x5]C[5]H)(CH3)2(H)	120.1650	0.016	2	120.1650	0.000	2	120.1650	0.000	2	119.1648	2.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	120.2480	0.000	1	120.2480	0.000	1	120.2480	0.000	1	119.1648	2.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:3:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	117.6230	1.256	2	117.6230	1.577	2	117.6230	1.577	2	119.1648	2.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(CH3){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	119.3850	0.000	1	119.3850	0.000	1	119.3850	0.000	1	118.2615	2.525	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]H)(CH3)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]H)(CH3){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CC[6]CH)(H)2	117.1380	0.000	1	117.1380	0.000	1	117.1380	0.000	1	118.2615	2.525	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	114.0030	0.000	1	114.0030	0.000	1	113.8216	1.537	7	113.5219	1.520	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.8315	1.286	2	112.8315	1.654	2	113.8216	1.537	7	113.5219	1.520	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.6770	0.000	1	112.6770	0.000	1	113.8216	1.537	7	113.5219	1.520	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|H<1>,2|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	114.7535	1.166	2	114.7535	1.360	2	113.8216	1.537	7	113.5219	1.520	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	114.9010	0.000	1	114.9010	0.000	1	113.8216	1.537	7	113.5219	1.520	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Si-4:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]SiH)(C[5]N[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SiC[6a]2C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]SiH)(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SiC[6a]2C)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	112.4730	0.332	2	112.4730	0.110	2	112.4730	0.110	2	113.5219	1.520	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	114.9650	0.000	1	114.9650	0.000	1	114.9650	0.000	1	114.9650	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(CH3)(H){3|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(H)3	114.4950	0.000	1	114.4950	0.000	1	114.4950	0.000	1	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:Si-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]SiH)(CH3)(H)	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(SiC[6a]CC)(H)	C(C[5]C[5,5]C[5]H)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]SiH)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(SiC[6a]CC)(H){2|C<3>}	C(C[5]C[5,5]C[5]H)(H)3	117.3925	0.373	2	117.3925	0.139	2	117.3925	0.139	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H)	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H){1|H<1>,4|C<3>}	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	114.1600	0.000	1	114.1600	0.000	1	114.0635	0.019	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H)	C[5](C[5,6]C[6,6]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6]C[6,6]O[5,6]H)(C[5]C[5,6]CH)(CH3)(H){1|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]H)(H)3	113.9670	0.000	1	113.9670	0.000	1	114.0635	0.019	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:Si-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]SiH)(CH3)(H)	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(SiC3)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]SiH)(CH3)(H){2|H<1>,3|C<4>}	C[5](C[5,6]O[5,6]C[6]C)(C[5]C[5,6]CH)(SiC3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	119.6025	0.448	2	119.6025	0.200	2	119.6025	0.200	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(H)3	114.0290	0.000	2	114.0290	0.000	2	113.9918	2.995	5	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CH3)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]H)(H)3	116.7570	0.000	1	116.7570	0.000	1	113.9918	2.995	5	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,6]CH)(C[5]O[5]HH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(H)3	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]O[5]HH)(CH3)(H){1|C<4>,1|O<2>}	C(C[5]C[5,6]C[5]H)(H)3	112.5720	0.549	2	112.5720	0.301	2	113.9918	2.995	5	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(H)	C[5](C[3]C[3]2H)(C[5]C[5]CH)2(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(H){3|C<4>,4|H<1>}	C[5](C[3]C[3]2H)(C[5]C[5]CH)2(H){3|C<4>,5|H<1>}	C(C[5]C[5]2H)(H)3	117.7355	2.918	2	117.7355	8.516	2	117.7355	8.516	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,6]CH)(C[5]O[5]HH)(CH3)(H){1|C<4>,1|O<2>}	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CH)(CH3)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	115.2345	0.360	2	115.2345	0.130	2	115.2345	0.130	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.4240	0.000	1	114.4240	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	114.4630	0.000	1	114.4630	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2H)(H)3	111.4280	0.000	1	111.4280	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H){3|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	117.2867	0.297	3	117.2867	0.088	3	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	117.0730	0.000	1	114.7984	1.475	7	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	114.4193	0.750	6	114.7984	1.475	7	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<2>,1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	114.6330	0.000	1	114.6330	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHO)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHO)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	115.2350	0.000	1	115.2350	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	112.6710	0.000	1	112.6710	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCHH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(H)3	113.0150	0.000	1	113.0150	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CH3)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|H<1>,2|O<2>}	C(C[5]C[5]2H)(H)3	115.4720	0.141	2	115.4720	0.020	2	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H){2|C<3>}	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2H)(H)3	114.9250	0.000	1	114.9250	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CH3)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2H)(H)3	115.2017	2.045	3	115.2017	4.184	3	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(CH3)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(H){2|C<3>}	C(C[5]C[5]2H)(H)3	114.5020	0.000	1	114.5020	0.000	1	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CH3)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2H)(H)3	114.9393	2.479	3	114.9393	6.148	3	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2H)(H)3	116.2315	0.883	8	116.2315	0.780	8	115.1990	2.519	35	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CH3)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)2(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CH3)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)2(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.0900	0.651	2	114.0900	0.423	2	114.4457	0.591	3	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]2H)(CH3)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CH)(C[5]O[5]CH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.1570	0.000	1	115.1570	0.000	1	114.4457	0.591	3	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:P-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]HH)(C[5]C[5]HP)(CH3)(H)	C[5](C[5]B[5]HH)(C[5]C[5]CH)(PC3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]B[5]HH)(C[5]C[5]HP)(CH3)(H){2|C<3>,2|H<1>}	C[5](C[5]B[5]HH)(C[5]C[5]CH)(PC3)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.6340	0.000	1	111.6340	0.000	1	115.5810	31.158	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:P-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HP)(C[5]O[5]CH)(CH3)(H)	C[5](C[5]C[6a]O[5]O)(C[5]C[5]CH)(PC[6a]2O)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HP)(C[5]O[5]CH)(CH3)(H){1|C<3>,1|O<2>}	C[5](C[5]C[6a]O[5]O)(C[5]C[5]CH)(PC[6a]2O)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2H)(H)3	119.5280	0.000	1	119.5280	0.000	1	115.5810	31.158	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	111.7120	0.000	1	111.7120	0.000	1	111.7120	0.000	1	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(CH3)(H)	C[5](C[6]C[6]O[6]C)(C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[6]C[6]O[6]C)(C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]2H)(H)3	114.5570	0.000	1	114.5570	0.000	1	114.5885	0.002	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]O[5]CH)(CH3)(H)	C[5](C[6]C[6]O[6]H)(C[5]C[5]CH)(C[5]O[5]CH)(H)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6]H)(C[5]O[5]CH)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[5](C[6]C[6]O[6]H)(C[5]C[5]CH)(C[5]O[5]CH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.6200	0.000	1	114.6200	0.000	1	114.5885	0.002	2	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	C[5](C[5]C[5]CH)(N[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	116.0490	0.000	1	116.0490	0.000	1	116.0490	0.000	1	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H)	C(C[5]N[5,5]C[5]H)(H)3	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H){1|H<1>,3|C<4>}	C(C[5]N[5,5]C[5]H)(H)3	112.7920	0.000	1	112.7920	0.000	1	112.7920	0.000	1	115.2247	3.867	61	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(H){2|H<1>,2|O<2>,3|C<4>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]H)(OC)(H)2	114.9090	0.000	1	114.9090	0.000	1	114.5325	0.284	2	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CHHO)(H)	C(C[5]C[5,5]C[5]H)(ON[6])(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5,5]C[5]H)(ON[6])(H)2	114.1560	0.000	1	114.1560	0.000	1	114.5325	0.284	2	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]C[6]H)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[6]C[6,6]C[6]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]C[6]H)(CHHO)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]O[5,6]C[6]H)(C[6]C[6,6]C[6]H)(C[5]C[5,6]CH)(H){1|C<3>,3|H<1>,6|C<4>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	110.7430	0.000	1	110.7430	0.000	1	110.7430	0.000	1	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CHHO)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]H)(OC)(H)2	110.2470	0.000	1	110.2470	0.000	1	110.2470	0.000	1	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(NN)(H)2	112.8280	0.000	1	112.8280	0.000	1	112.8280	0.000	1	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CHHO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(ON[6])(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CHHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CHHO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(ON[6])(H)2	118.0140	0.000	1	118.0140	0.000	1	113.2650	45.106	2	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CHHO)(H){1|C<4>,1|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(CH3)(H){3|C<4>,3|H<1>}	C(C[5]C[5]2H)(OC)(H)2	108.5160	0.000	1	108.5160	0.000	1	113.2650	45.106	2	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]N[5]H)(C[5]C[5]CH)(H){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,2|N<3>,6|H<1>}	C(C[5]C[5]2H)(NN)(H)2	113.3510	0.000	1	113.3510	0.000	1	113.3510	0.000	1	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CH3)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5]C[5]2H)(OH)(H)2	113.3340	0.000	2	113.3340	0.000	2	114.3453	3.068	3	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CH3)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(OH)(H)2	116.3680	0.000	1	116.3680	0.000	1	114.3453	3.068	3	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	C(C[5]C[5]2H)(CC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<2>,1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CC)(H)2	115.0640	0.000	1	115.0640	0.000	1	115.0640	0.000	1	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(NN)(H)2	112.1900	0.000	1	112.1900	0.000	1	113.7360	0.969	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,5]HO)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[5]C[5,5]HO)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(NN)(H)2	114.8720	0.000	1	114.8720	0.000	1	113.7360	0.969	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2H)(NN)(H)2	113.8160	0.000	1	113.8160	0.000	1	113.7360	0.969	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5]2H)(NN)(H)2	114.1590	0.000	1	114.1590	0.000	1	113.7360	0.969	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C(C[5]C[5]2H)(NN)(H)2	113.6430	0.000	1	113.6430	0.000	1	113.7360	0.969	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(C[5]C[5]2H)(OH)(H)2	111.9740	0.000	1	111.9740	0.000	1	114.0142	3.444	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(OC)(H)2	116.8190	0.000	1	116.8190	0.000	1	114.0142	3.444	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H)	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(OH)(H)2	113.3050	0.561	2	113.3050	0.315	2	114.0142	3.444	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(OS)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CHHO)(H){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(OS)(H)2	114.6680	0.000	1	114.6680	0.000	1	114.0142	3.444	5	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(SC[6a])(H)2	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	113.6173	4.362	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[3]C[3]2H)(C[5]C[5]CH)2(H)	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){3|C<4>,4|H<1>}	C[5](C[3]C[3]2H)(C[5]C[5]CH)2(H){3|C<4>,5|H<1>}	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	114.7540	0.744	2	114.7540	0.553	2	114.7540	0.553	2	115.9338	2.892	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H)	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H){4|H<1>}	C(C[5]C[5]2H)(OC[6a])(CH3)2	115.9830	0.000	1	115.9830	0.000	1	117.1135	2.556	2	115.9338	2.892	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:4:4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H)	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H){4|H<1>}	C(C[5]C[5]2H)(OC[6a])(CH3)2	118.2440	0.000	1	118.2440	0.000	1	117.1135	2.556	2	115.9338	2.892	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	117.4710	1.547	3	117.4710	2.392	3	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<2>,1|S<4>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	114.3580	0.000	1	114.3580	0.000	1	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<2>,1|S<4>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.3430	0.000	1	115.3430	0.000	1	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CC[6a]O)(H)2	112.4385	0.496	2	112.4385	0.246	2	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H){1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2H)(COO)(H)2	115.2140	0.000	1	115.2140	0.000	1	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CHHO)(H){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(COO)(H)2	112.7695	0.958	2	112.7695	0.918	2	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(CC[5,6]O)(H)2	114.4650	0.000	1	114.4650	0.000	1	114.7463	4.749	11	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]CH)(CHHN)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]2H)(NCH)(H)2	C[5](C[5]C[5,5]HO)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C(C[5]C[5]2H)(NCH)(H)2	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	115.0259	5.256	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CCH)(OH)(H)	110.9430	0.000	1	110.9430	0.000	1	110.9430	0.000	1	111.1370	0.075	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]2C)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(COO)(OSi)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCHO)(H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[5]BrH)(C[5]C[5]2C)(C[5]C[5]CH)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[5]C[5]2H)(COO)(OSi)(H)	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	111.1370	0.075	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(H){2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5]2H)(CH3)(H)2	115.4140	0.000	1	115.4140	0.000	1	115.4140	0.000	1	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CHHO)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	112.3880	0.000	1	112.3880	0.000	1	112.3880	0.000	1	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	113.8040	0.389	3	113.8040	0.151	3	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|H<1>,2|S<2>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|H<1>,2|S<2>}	C(C[5]C[5]2H)(CCHH)(H)2	117.7650	0.366	2	117.7650	0.134	2	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(CCFF)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CH3)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCFF)(H)2	115.2940	0.000	1	115.2940	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.8740	0.000	1	113.8740	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	114.7390	0.000	1	115.1537	0.208	3	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	115.3610	0.399	2	115.1537	0.208	3	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCCH)(H)2	115.3210	0.588	4	115.3210	0.346	4	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.2530	0.000	1	117.2530	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	119.0720	0.000	1	119.0720	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)2(CCCH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)2(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.5990	0.000	1	113.5990	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C[5](C[5]C[5]CH)2(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.8140	0.000	1	117.8140	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	115.4180	0.000	1	115.4180	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){2|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	115.1060	0.000	1	115.1060	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	119.1540	0.000	1	119.1540	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	110.3770	0.000	1	110.3770	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.9810	0.000	1	116.9810	0.000	1	115.5491	4.121	23	115.4172	4.176	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:N-2:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	114.9800	0.000	1	114.9800	0.000	1	114.9800	0.000	1	116.3393	1.443	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2H)(CH3)(OC)(H)	117.2590	0.000	1	117.2590	0.000	1	117.2590	0.000	1	116.3393	1.443	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H)	C[5](C[5]C[5]CH)2(CCHH)(H)	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]HO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<4>,3|H<1>}	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	116.3393	1.443	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CH3)2(H)	118.4260	0.000	1	118.4260	0.000	1	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2H)(CH3)2(H)	115.2900	0.000	1	115.2900	0.000	1	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	118.9293	1.624	3	118.9293	2.638	3	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	117.9940	0.000	1	117.9940	0.000	1	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(H)	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(H){4|H<1>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	116.0210	0.000	1	116.0210	0.000	1	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)2(CCHH)(H)	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(H){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	119.8800	0.000	1	119.8800	0.000	1	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)2(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)2(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CH3)2(H)	113.9280	0.000	1	113.9280	0.000	1	117.5919	4.741	9	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:Si-4:C-4:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H)	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(H)	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H){1|H<1>,3|C<4>}	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	111.3710	0.000	1	111.3710	0.000	1	111.3710	0.000	1	116.9698	8.084	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[3]C[3]2H)(C[5]C[5]2O)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[3]C[3]2H)(C[5]C[5]2O)(C[5]C[5]CH)(H){2|O<2>,3|C<4>,6|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	115.6330	0.000	1	115.6330	0.000	1	115.6330	0.000	1	114.8325	1.530	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[3]-4:C[5]-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5,5]C[5]2O[5])(C[3]C[3]2H)(C[5]C[5]CH)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5]C[5]2O[5])(C[3]C[3]2H)(C[5]C[5]CH)(H){2|O<2>,4|C<4>,6|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	115.8910	0.000	1	115.8910	0.000	1	115.8910	0.000	1	114.8325	1.530	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H)	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H){4|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	114.6450	0.000	1	114.6450	0.000	1	113.9030	1.101	2	114.8325	1.530	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	113.1610	0.000	1	113.1610	0.000	1	113.9030	1.101	2	114.8325	1.530	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	3:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	115.9680	1.134	2	115.9680	1.286	2	115.9680	1.286	2	115.9680	1.286	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	115.6990	0.000	1	115.6990	0.000	1	115.6990	0.000	1	115.6990	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH){3|H<1>,4|C<4>}	C(C[5]C[5]2H)(H)3	115.4255	0.261	2	115.4255	0.068	2	115.4255	0.068	2	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.3740	0.000	1	116.3740	0.000	1	116.3740	0.000	1	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){2|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.3480	0.000	1	115.3480	0.000	1	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC){1|C<2>,1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.8860	0.358	2	116.8750	0.064	3	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC){1|C<2>,1|C<4>,2|H<1>}	C(C[5]C[5]2H)(H)3	116.8530	0.000	1	116.8750	0.064	3	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	114.6670	0.000	1	114.6670	0.000	1	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C(C[5]C[5]2H)(H)3	115.0910	0.000	1	115.0910	0.000	1	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(OH){4|H<1>}	C(C[5]C[5]2H)(H)3	114.8113	0.759	4	114.8862	0.460	5	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	115.1860	0.000	1	114.8862	0.460	5	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.2130	0.000	1	115.2130	0.000	1	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	113.3450	0.000	1	113.3450	0.000	1	115.2862	1.212	13	115.3716	1.048	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH)	C(C[5]C[5,6]C[5]H)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,6]C[5]H)(OH)(H)2	113.6200	0.000	1	113.6200	0.000	1	113.6200	0.000	1	113.6200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H){3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	115.6015	0.380	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	116.3490	0.000	1	116.3490	0.000	1	116.3490	0.000	1	115.6015	0.380	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:S-4:C-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(COO)(H)2	115.2685	0.593	2	115.2685	0.352	2	115.2685	0.352	2	115.6015	0.380	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	117.7535	0.506	4	117.7535	0.256	4	117.9328	0.232	6	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	118.2915	0.074	2	118.2915	0.006	2	117.9328	0.232	6	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H)	C[5](C[3]C[3]2C)(C[5]C[5]CH)(C[5]C[5]HH)(OH)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[3]C[3]2C)(C[5]C[5]CH)(C[5]C[5]HH)(OH){2|C<4>,6|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	115.4580	0.307	3	115.4580	0.094	3	115.4580	0.094	3	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCCH)(H)2	116.3183	0.645	4	116.3183	0.416	4	116.5482	1.113	10	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC3)(H)2	116.3005	1.216	2	116.3005	1.477	2	116.5482	1.113	10	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(CCCH)(H)2	115.1610	0.000	1	115.1610	0.000	1	116.5482	1.113	10	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	118.7290	0.000	1	118.7290	0.000	1	116.5482	1.113	10	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	117.0660	0.000	1	117.0660	0.000	1	116.5482	1.113	10	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<3>,2|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	116.6520	0.000	1	116.6520	0.000	1	116.5482	1.113	10	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	114.6480	0.000	1	114.0843	0.589	3	114.0843	0.589	3	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	113.8025	0.838	2	114.0843	0.589	3	114.0843	0.589	3	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C(C[5]C[5]2H)(C[6]C[6]2C)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){4|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2C)(H)2	112.9327	0.984	3	112.9327	0.969	3	112.9327	0.969	3	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[6,6]-4:C[5]-4:C[5]-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[6,6]C[5]O)(C[5]C[5]HH)(CCHH)(H)	C[5](C[6,6]C[6,6]2C)(C[5]C[5]CH)(C[5]C[5]HH)(OH)	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[6,6]C[5]O)(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C[5](C[6,6]C[6,6]2C)(C[5]C[5]CH)(C[5]C[5]HH)(OH){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(C[5]C[5]2H)(CC[6]HH)(H)2	119.1895	1.901	2	119.1895	3.615	2	119.1895	3.615	2	116.2549	3.932	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|H<1>,2|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	115.9530	0.000	1	117.0782	1.544	4	117.0232	1.173	5	117.6615	3.383	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	117.4533	1.213	3	117.0782	1.544	4	117.0232	1.173	5	117.6615	3.383	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH){1|C<4>,1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	116.8030	0.000	1	116.8030	0.000	1	117.0232	1.173	5	117.6615	3.383	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC){1|O<1>,2|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(OH)(H)	120.8530	0.000	1	120.8530	0.000	1	120.8530	0.000	1	117.6615	3.383	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	121.1640	0.000	1	121.1640	0.000	1	117.8976	7.003	5	117.8976	7.003	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CCHH)(OH){4|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	117.0810	2.212	4	117.0810	4.891	4	117.8976	7.003	5	117.8976	7.003	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:4:2:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-4:C-4:O-2:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	122.6513	0.330	7	122.6513	0.109	7	122.6513	0.109	7	122.9272	1.143	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:4:2:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6,6]-4:C[5]-4:C-4:O-2:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H){1|H<1>,2|C<4>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	122.1600	0.000	1	122.1600	0.000	1	122.1600	0.000	1	122.9272	1.143	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	124.1782	0.351	4	124.1782	0.123	4	123.4670	2.622	5	122.9272	1.143	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	120.6220	0.000	1	120.6220	0.000	1	123.4670	2.622	5	122.9272	1.143	13	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	115.6300	0.000	1	115.6300	0.000	1	115.6300	0.000	1	114.9695	0.873	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH){2|H<1>}	C(C[5]C[5]2H)(CCO)(H)2	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	114.9695	0.873	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H){1|H<1>,3|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO){3|C<4>,4|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	120.0270	0.000	1	120.0270	0.000	1	120.0270	0.000	1	118.3490	1.729	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	117.9750	0.000	1	117.9750	0.000	1	117.9750	0.000	1	118.3490	1.729	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)(H)2	118.0230	1.325	4	118.0230	1.756	4	118.0230	1.756	4	118.3490	1.729	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	C(C[5]C[5]2H)(CH3)(OH)(H)	114.5880	0.000	1	114.5880	0.000	1	114.2420	0.239	2	114.2420	0.239	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO)	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO){2|H<1>,3|C<3>}	C(C[5]C[5]2H)(CH3)(OC)(H)	113.8960	0.000	1	113.8960	0.000	1	114.2420	0.239	2	114.2420	0.239	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	115.9150	0.000	1	115.9150	0.000	1	115.9150	0.000	1	116.9115	1.986	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO)	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H){2|H<1>,2|O<2>}	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO){2|C<4>,4|H<1>}	C(C[5]C[5]2H)(CCHH)(CH3)(H)	117.9080	0.000	1	117.9080	0.000	1	117.9080	0.000	1	116.9115	1.986	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	3:4:2:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	115.2540	0.000	1	115.2540	0.000	1	115.2540	0.000	1	115.2540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]2H)(H)3	116.9840	0.745	2	116.9840	0.555	2	116.9840	0.555	2	116.5858	0.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2H)(H)3	115.8320	0.000	1	115.8320	0.000	1	116.3203	0.210	3	116.5858	0.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H){1|N<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|N<2>,3|H<1>}	C(C[5]C[5]2H)(H)3	116.3890	0.000	1	116.5645	0.062	2	116.3203	0.210	3	116.5858	0.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C(C[5]C[5]2H)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|N<3>,3|H<1>}	C(C[5]C[5]2H)(H)3	116.7400	0.000	1	116.5645	0.062	2	116.3203	0.210	3	116.5858	0.376	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C(C[5]C[5]2H)(OH)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{2|C<4>}	C(C[5]C[5]2H)(OH)(H)2	115.3925	0.671	2	115.3925	0.450	2	115.3925	0.450	2	115.3925	0.450	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H){3|C<4>,5|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]H)(CCH)(H)2	117.5115	2.584	2	117.5115	6.680	2	117.5115	6.680	2	116.2400	3.054	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	115.6480	0.000	1	115.6480	0.000	1	115.6480	0.000	1	116.2400	3.054	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(CH3)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(C[5]C[5]2H)(COO)(H)2	114.1060	0.000	1	114.1060	0.000	1	114.1060	0.000	1	116.2400	3.054	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	117.8590	0.000	1	117.8590	0.000	1	117.8590	0.000	1	116.2400	3.054	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCH)(H)2	116.1263	1.696	3	116.1263	2.876	3	115.8810	2.158	4	116.2400	3.054	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)2(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)2(CCHH)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2H)(CCO)(H)2	115.1450	0.000	1	115.1450	0.000	1	115.8810	2.158	4	116.2400	3.054	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:3:2:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-3:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5,6]CH)(C[6]C[6]2H)(CH3)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5,6]CH)(C[6]C[6]2H)(CH3){2|C<3>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	115.5265	0.018	2	115.5265	0.000	2	115.5265	0.000	2	115.5265	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	116.3680	0.000	1	117.1850	1.335	2	117.4910	0.948	3	115.5672	7.765	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	118.0020	0.000	1	117.1850	1.335	2	117.4910	0.948	3	115.5672	7.765	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(CH3)2	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|C<4>,2|O<1>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]H)(C[6]C[6]2H)(H)2	118.1030	0.000	1	118.1030	0.000	1	117.4910	0.948	3	115.5672	7.765	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(CCHH)(H)2	113.5200	0.000	1	113.5200	0.000	1	113.5200	0.000	1	115.5672	7.765	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6]-4:H-1:H-1:	C[5](C[5]C[5]CC)2(CC[6]HH)(H)	C[5](C[5]C[5]CH)2(CH3)2	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	C[5](C[5]C[5]CC)2(CC[6]HH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)2(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(C[6]C[6]2H)(H)2	111.8430	0.000	1	111.8430	0.000	1	111.8430	0.000	1	115.5672	7.765	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3)	C(C[5]C[5]2H)(CCHH)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C(C[5]C[5]2H)(CCHH)(COO)(H)	122.8280	0.000	2	122.8280	0.000	2	122.8280	0.000	2	122.8280	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H)	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3){3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	117.3380	0.000	1	117.3380	0.000	1	117.3380	0.000	1	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CHHO)(CH3)(H)	117.9000	0.000	1	117.9000	0.000	1	118.9208	1.747	6	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CH3)2(H)	119.4620	0.000	1	119.4620	0.000	1	118.9208	1.747	6	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){4|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	119.8280	0.000	1	119.8280	0.000	1	118.9208	1.747	6	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C(C[5]C[5]2H)(CH3)2(H)	120.8390	0.000	1	120.8390	0.000	1	118.9208	1.747	6	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	117.4770	0.000	1	117.4770	0.000	1	118.9208	1.747	6	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3){1|O<2>,3|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	118.0190	0.000	1	118.0190	0.000	1	118.9208	1.747	6	118.6947	1.814	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H)	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	121.8980	0.000	1	121.8980	0.000	1	121.7975	0.020	2	121.7975	0.020	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H)	C[5](C[5]C[5]CH)2(CH3)2	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)2(CH3)2{2|C<3>,2|H<1>}	C(C[5]C[5]2H)(CH3)2(OH)	121.6970	0.000	1	121.6970	0.000	1	121.7975	0.020	2	121.7975	0.020	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[5,6]-4:C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O)	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5,6]C[5]O)(CH3)3	118.4700	0.000	1	118.4700	0.000	1	118.4700	0.000	1	119.1845	1.021	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:4:	C[5]-4:C[5]-4:C-4:O-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O){2|H<1>,3|C<3>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C(C[5]C[5]2O)(CH3)3	119.8990	0.000	1	119.8990	0.000	1	119.8990	0.000	1	119.1845	1.021	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:1:	5:4:4:1:	4:3:1:1:	C[4,5]-4:C[5]-4:C-4:H-1:	S[4,5,5]-5:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[4,5]N[4,5]C[4]H)(C[5]S[4,5,5]C[5]H)(CC[6a]HH)(H)	C[5](S[4,5,5]C[3x3,4,5,5]C[4x4,5,5]OO)(C[5]N[4,5]C[5]H)(C[5]C[4,5]CH)(H)	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5]N[4,5]C[4]H)(C[5]S[4,5,5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|C<5>,1|C<6>,1|O<2>,2|H<1>,2|O<1>}	C[5](S[4,5,5]C[3x3,4,5,5]C[4x4,5,5]OO)(C[5]N[4,5]C[5]H)(C[5]C[4,5]CH)(H){1|C<3>,1|C<6>,1|C<7>,1|O<2>,2|C<4>,4|H<1>,4|H<2>}	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(H)2	110.4180	0.000	1	110.4180	0.000	1	110.4180	0.000	1	110.4180	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH)(CH3)(OH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO){1|O<2>,4|C<3>,4|H<1>}	C(C[5]C[5]2O)(H)3	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:O-2:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3]2C[5])(C[5]N[5]HH)(CH3)(OH)	C[5](N[5]C[6a]C[5])(C[5]C[3,5]CO)(H)2	C(C[5]C[3,5]C[5]O)(H)3	C[5](C[3,5]C[3]2C[5])(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>,4|H<1>}	C[5](N[5]C[6a]C[5])(C[5]C[3,5]CO)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[3,5]C[5]O)(H)3	112.5490	0.000	1	112.5490	0.000	1	112.5490	0.000	1	111.2480	1.338	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH)(CH3)(OH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2{1|Br<1>,4|C<3>}	C(C[5]C[5]2O)(H)3	110.1960	0.000	1	110.1960	0.000	1	110.1960	0.000	1	111.2480	1.338	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH)	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2{1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]2O)(H)3	110.3540	0.000	1	110.3540	0.000	1	111.1235	1.184	2	111.2480	1.338	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2O)(H)3	111.8930	0.000	1	111.8930	0.000	1	111.1235	1.184	2	111.2480	1.338	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CHHO)(OH)	C[5](C[5]C[5,5]O)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(OSi)(H)2	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CHHO)(OH){1|C<4>,1|N<2>,1|O<1>}	C[5](C[5]C[5,5]O)(C[5]C[5]CO)(H)2{1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(C[5]C[5]2O)(OSi)(H)2	111.2180	0.000	1	111.2180	0.000	1	111.2180	0.000	1	111.2180	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[6]-3:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	112.9180	0.000	1	112.9180	0.000	1	112.9180	0.000	1	112.9180	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:O-2:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH)	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH){1|C<3>,2|H<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2{3|C<3>,3|H<1>}	C(C[5]C[5]2O)(CH3)3	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:2:1:	3:4:3:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	114.2620	0.000	1	114.2620	0.000	1	114.2620	0.000	1	114.2620	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	N[5a]-3:C[5]-4:Se[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5a]Se[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CO)(Se[5]C[5])(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[5a]Se[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CO)(Se[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	112.4805	0.626	2	112.4805	0.392	2	112.4805	0.392	2	114.6293	5.095	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](N[6a]C[6a]2)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5](N[6a]C[6a]2)(C[5]C[5]CO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	116.6277	0.702	3	116.6277	0.493	3	116.6277	0.493	3	114.6293	5.095	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	N[6a]-3:C[5]-4:Se[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[6a]Se[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](N[6a]C[6a]2)(C[5]C[5]CO)(Se[5]C[5])(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[6a]Se[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5](N[6a]C[6a]2)(C[5]C[5]CO)(Se[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	114.6293	5.095	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:2:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[6]-3:C-3:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)(H)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(OC)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	115.0010	0.000	1	115.0010	0.000	1	115.0010	0.000	1	115.0010	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH)	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H)	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2O)(CH3)3	115.9240	0.000	1	115.9240	0.000	1	115.9240	0.000	1	115.9240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	3:4:4:3:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO)	C(C[5]C[5]2O)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO){1|O<2>,2|C<4>,3|C<3>}	C(C[5]C[5]2O)(CN[5]HH)(H)2	119.5310	0.000	1	119.5310	0.000	1	119.5310	0.000	1	119.5310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CH3)(OH){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	114.0335	4.788	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(O[5]C[5,5])(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]HO)(C[5]O[5]HH)(CH3)(OH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)(O[5]C[5,5])(H)2{1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]2O)(H)3	113.2510	0.000	1	113.2510	0.000	1	114.9483	2.161	3	114.0335	4.788	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)(C[5]O[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(O[5]C[5,6])(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6]HO)(C[5]O[5]HH)(CH3)(OH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)(O[5]C[5,6])(H)2{1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]2O)(H)3	115.8040	0.000	1	115.8040	0.000	1	114.9483	2.161	3	114.0335	4.788	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(OO)	C[5](C[5]C[5]CO)(O[5]C[5])(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(OO){1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)(O[5]C[5])(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	115.7900	0.000	1	115.7900	0.000	1	114.9483	2.161	3	114.0335	4.788	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:3:2:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH)	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	113.4445	0.132	2	113.4445	0.017	2	113.4445	0.017	2	113.4445	0.017	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH)	C[5](C[5]C[5,5]CO)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH){1|H<1>,4|C<4>}	C[5](C[5]C[5,5]CO)(O[5]C[5,5])(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]O)(CH3)(H)2	112.5600	0.000	1	112.5600	0.000	1	112.5600	0.000	1	111.7330	2.502	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(O[5]C[5])(H)2	C(C[5]C[5,6]C[5]O)(CH3)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CO)(O[5]C[5])(H)2{1|O<1>,2|C<4>}	C(C[5]C[5,6]C[5]O)(CH3)(H)2	112.8730	0.000	1	112.8730	0.000	1	112.8730	0.000	1	111.7330	2.502	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]S[5]HH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(S[5]S[5])(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]S[5]HH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(S[5]S[5])(H)2{2|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	110.7495	1.894	2	110.7495	3.589	2	110.7495	3.589	2	111.7330	2.502	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:1:1:	4:4:3:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH)	C[5](C[5]C[5,5]CO)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH){1|H<1>,2|C<4>}	C[5](C[5]C[5,5]CO)(O[5]C[5,5])(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	115.3030	0.000	1	115.3030	0.000	1	115.3030	0.000	1	115.3030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2O)(H)3	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(CCH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH){1|H<1>,1|N<3>}	C[5](C[5]C[5]CO)(O[5]C[5])(CCH)(H){1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CCH)(H)2	117.6070	0.000	1	117.6070	0.000	1	117.6070	0.000	1	117.6070	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C[5](C[5]C[5]CO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2O)(H)3	113.1920	0.000	1	113.1920	0.000	1	113.7892	1.326	5	113.7892	1.326	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC)	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(H)3	113.2270	1.498	2	113.2270	2.243	2	113.7892	1.326	5	113.7892	1.326	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){2|C<4>}	C[5](C[5]C[5]CO)(O[5]C[5])(CH3)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(H)3	115.1930	0.000	1	115.1930	0.000	1	113.7892	1.326	5	113.7892	1.326	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)(H){1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2O)(H)3	114.1070	0.000	1	114.1070	0.000	1	113.7892	1.326	5	113.7892	1.326	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC)	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)2	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC){1|H<1>,1|N<3>}	C[5](C[5]C[5]CO)(O[5]C[5])(CHHO)2{1|N<3>,3|H<1>}	C(C[5]C[5]2O)(CCH)(H)2	116.0960	0.132	2	116.0960	0.017	2	116.0960	0.017	2	116.0960	0.017	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:2:4:4:	4:4:4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C[4]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3)	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	116.3670	0.000	1	116.3670	0.000	1	116.3670	0.000	1	116.3670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	110.7980	0.000	1	110.7980	0.000	1	113.2510	2.753	4	113.4632	1.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2O)(H)3	114.0220	0.000	1	114.0220	0.000	1	113.2510	2.753	4	113.4632	1.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.7510	0.000	1	113.7510	0.000	1	113.2510	2.753	4	113.4632	1.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	114.4330	0.000	1	114.4330	0.000	1	113.2510	2.753	4	113.4632	1.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]BrH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]BrH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2{1|Br<1>,1|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	114.2350	0.000	1	114.2350	0.000	1	113.8875	0.242	2	113.4632	1.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|S<4>,2|H<1>}	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2O)(H)3	113.5400	0.000	1	113.5400	0.000	1	113.8875	0.242	2	113.4632	1.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CHHO)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(H)2	C(C[5]C[5,5]C[5]O)(OC)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CHHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(OC)(H)2	114.6030	0.000	1	114.6030	0.000	1	114.6030	0.000	1	114.6030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(H)2	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	115.8680	0.233	2	115.8680	0.054	2	115.8680	0.054	2	115.8680	0.054	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH)	C[5](C[5]C[5,6]CO)(C[5]N[5,6]O)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5,6]CO)(C[5]N[5,6]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	115.6120	2.715	3	115.6120	7.372	3	115.6120	7.372	3	115.6120	7.372	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH){1|O<1>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(H)2{1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:H-1:H-1:	C[4]-4:C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]O)(H)2	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C[5](C[5]C[5]CO)(C[5]O[5]O)(H)2{2|C<4>}	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	115.7800	0.000	1	115.7800	0.000	1	115.7800	0.000	1	115.7800	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]O)(OC)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C[5](C[5]C[5]CO)(C[5]O[5]O)(OC)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	114.8170	0.000	1	114.8170	0.000	1	114.0028	0.367	6	114.0028	0.367	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]O)(OS)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C[5](C[5]C[5]CO)(C[5]O[5]O)(OS)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2O)(H)3	114.3970	0.000	1	114.3970	0.000	1	114.0028	0.367	6	114.0028	0.367	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]O)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]O)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	114.2590	0.000	1	113.7007	0.217	4	114.0028	0.367	6	114.0028	0.367	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]O)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]O)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	113.5147	0.344	3	113.7007	0.217	4	114.0028	0.367	6	114.0028	0.367	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(OH)(H)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	111.1790	0.834	2	111.1790	0.696	2	111.1790	0.696	2	111.1790	0.696	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:2:1:	4:3:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]C)(OH)(H)	C(C[5]C[5]2O)(CCC)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(CCC)(OH)(H)	106.1025	0.368	2	106.1025	0.136	2	106.1025	0.136	2	106.1025	0.136	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2{1|C<4>,3|H<1>}	C(C[5]C[5]2O)(H)3	114.6670	0.000	1	114.6670	0.000	1	114.2630	0.153	3	114.2630	0.153	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2O)(H)3	113.8860	0.000	1	113.8860	0.000	1	114.2630	0.153	3	114.2630	0.153	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OC)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OC){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2{1|C<3>,3|H<1>}	C(C[5]C[5]2O)(H)3	114.2360	0.000	1	114.2360	0.000	1	114.2630	0.153	3	114.2630	0.153	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[5]HH)(H){3|H<1>}	C(C[5]C[5]2O)(H)3	116.8470	0.000	1	116.8470	0.000	1	115.7000	1.159	3	115.7000	1.159	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(CCHH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]2O)(H)3	115.5410	0.000	1	115.5410	0.000	1	115.7000	1.159	3	115.7000	1.159	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(CC[6a]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	114.7120	0.000	1	114.7120	0.000	1	115.7000	1.159	3	115.7000	1.159	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C(C[5]C[5,5]C[5]O)(OC)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(OC)(H)2	114.6430	0.000	1	114.6430	0.000	1	114.6430	0.000	1	114.3370	4.495	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	117.2040	0.000	1	117.2040	0.000	1	117.2040	0.000	1	114.3370	4.495	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(OC)(H)2	112.7505	0.370	2	112.7505	0.137	2	112.7505	0.137	2	114.3370	4.495	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	116.8510	0.000	1	116.8510	0.000	1	116.8510	0.000	1	116.8510	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CHHS)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]C)(CHHS)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	113.7650	0.000	1	113.7650	0.000	1	113.7650	0.000	1	113.7650	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H)	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]O)(CH3)(H){1|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	115.2820	1.399	2	115.2820	1.956	2	115.2820	1.956	2	115.3053	0.980	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]2O)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(CCHH)(OC)(H)	115.3520	0.000	1	115.3520	0.000	1	115.3520	0.000	1	115.3053	0.980	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]O)(CH3)(OH)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CH3)(OH){1|O<1>}	C[5](C[5]C[5]CO)(C[5]O[5]O)(CH3)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	112.2150	0.000	1	112.2150	0.000	1	112.2150	0.000	1	112.2150	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO){1|O<1>,2|H<1>}	C(C[5]C[5]2O)(H)3	115.5330	0.000	1	115.5330	0.000	1	115.5330	0.000	1	115.5330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:3:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CHHO)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2O)(OC)(H)2	115.5205	1.242	2	115.5205	1.544	2	115.5205	1.544	2	115.5205	1.544	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:3:	4:3:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	C(C[5]C[5]2O)(CCC)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2O)(CCC)(OH)(H)	116.1755	0.060	2	116.1755	0.004	2	116.1755	0.004	2	116.1755	0.004	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:3:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	C(C[5]C[5]2O)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH){1|H<1>,1|O<1>}	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2O)(CCHH)(OC)(H)	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|O<1>}	C[5](C[5]C[5]CO)(C[5]N[5]O)(CH3)2{1|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2{1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCH)(H)2	116.4200	0.000	1	116.4200	0.000	1	116.4200	0.000	1	116.4200	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC){1|O<1>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)2{1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	115.3580	0.000	1	115.3580	0.000	1	115.3580	0.000	1	115.3580	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3)	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH){1|O<1>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	117.6030	0.000	1	117.6030	0.000	1	117.6030	0.000	1	117.6030	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:Cl-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	109.9670	0.000	1	109.9670	0.000	1	109.9670	0.000	1	109.9670	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[3,5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[3,5,6]C[5]O)(H)3	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CH3)(OH){2|C<4>,4|H<1>}	C[5](C[5]C[3,5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[3,5,6]C[5]O)(H)3	112.4070	0.000	1	112.4070	0.000	1	112.4070	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[5,5]C[3]O[3])(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[3,5]CO)(H)2	C(C[5]C[3,5]C[5]O)(H)3	C[5](C[3,5]C[5,5]C[3]O[3])(C[5]C[5,5]HH)(CH3)(OH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[3,5]CO)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]O)(H)3	111.9295	0.193	4	111.9295	0.037	4	111.9295	0.037	4	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[3,5,6]HH)(C[5]C[3,5]CO)(H)2	C(C[5]C[3,5]C[5]O)(H)3	C[5](C[3,5]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)(OH){2|C<4>,3|H<1>}	C[5](C[5]C[3,5,6]HH)(C[5]C[3,5]CO)(H)2{1|H<1>,2|C<4>}	C(C[5]C[3,5]C[5]O)(H)3	112.1735	0.498	4	112.1735	0.248	4	112.3977	0.309	7	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[3,5]CO)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[5]O)(H)3	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CH3)(OH){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[3,5]CO)(C[5]C[3,5]HH)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]O)(H)3	112.3875	0.258	2	112.3875	0.067	2	112.3977	0.309	7	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[3,5]CO)(C[5]C[3,5]HH)(H)2	C(C[5]C[3,5]C[5]O)(H)3	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]HH)(CH3)(OH){1|C<4>,2|H<1>}	C[5](C[5]C[3,5]CO)(C[5]C[3,5]HH)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3,5]C[5]O)(H)3	113.3150	0.000	1	113.3150	0.000	1	112.3977	0.309	7	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[3x5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[3x5,6]CO)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[3x5,6]C[5]O)(H)3	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(CH3)(OH){1|O<2>,4|C<4>,5|H<1>}	C[5](C[5]C[3x5,6]CO)(C[5]C[5,5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[3x5,6]C[5]O)(H)3	114.3495	1.044	2	114.3495	1.091	2	114.3495	1.091	2	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[4,5]CO)(C[5]C[4,5]HO)(H)2	C(C[5]C[4,5]C[5]O)(H)3	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(CH3)(OH){1|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[4,5]CO)(C[5]C[4,5]HO)(H)2{2|C<4>,2|H<1>}	C(C[5]C[4,5]C[5]O)(H)3	115.3240	0.000	1	115.3240	0.000	1	115.3240	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,5,6]HH)(CH3)(OH)	C[5](C[5,5,6]C[5,6]O[5,6]O[5])(C[5]C[5,5,6]CO)(H)2	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,5,6]HH)(CH3)(OH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5,6]C[5,6]O[5,6]O[5])(C[5]C[5,5,6]CO)(H)2{2|C<3>,3|C<4>}	C(C[5]C[5,5,6]C[5]O)(H)3	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5,6]CO)(H)2	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH){1|Br<1>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5,6]CO)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6]C[5]O)(H)3	109.5290	0.000	2	109.9465	0.232	4	109.9465	0.232	4	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5,6]CO)(H)2	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[3x5]O[5,6]C[6])(C[5]C[5,5]HH)(CH3)(OH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5,6]CO)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5,5,6]C[5]O)(H)3	110.3640	0.000	2	109.9465	0.232	4	109.9465	0.232	4	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,5,6]CO)(C[5]C[5,5,6]HH)(H)2	C(C[5]C[5,5,6]C[5]O)(H)3	C[5](C[5,5,6]C[3x5,6]C[5,5,6]O)(C[5]C[5]HH)(CH3)(OH){2|H<1>,2|O<2>,3|C<4>}	C[5](C[5]C[5,5,6]CO)(C[5]C[5,5,6]HH)(H)2{2|C<4>,2|O<2>}	C(C[5]C[5,5,6]C[5]O)(H)3	115.9900	0.000	1	115.9900	0.000	1	115.9900	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]HH)(CH3)(OSi)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]CO)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]HH)(CH3)(OSi){1|H<1>,1|N<2>,3|C<4>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]CO)(H)2{1|N<2>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CH3)(OC)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CH3)(OC){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.0670	0.000	1	114.0670	0.000	1	111.7452	4.651	8	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)(OH){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5,5]C[5]O)(H)3	114.6500	0.000	1	114.6500	0.000	1	111.7452	4.651	8	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)(OH){1|Si<4>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	110.2116	0.502	5	110.2116	0.252	5	111.7452	4.651	8	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OH){2|C<3>,5|H<1>}	C[5](C[5]C[5,5]CO)(C[5]N[5,5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.1870	0.000	1	114.1870	0.000	1	111.7452	4.651	8	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	111.8610	0.000	1	111.8610	0.000	1	111.8610	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,5]HH)(CH3)(OH){2|C<4>,2|H<1>,3|O<2>}	C[5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,6]CO)(H)2{1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	111.6650	0.000	2	111.6650	0.000	2	112.8212	1.143	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,6]CO)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.4530	0.000	1	113.3992	0.569	4	112.8212	1.143	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CH3)(OH){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,6]CO)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	113.0480	0.337	3	113.3992	0.569	4	112.8212	1.143	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5](C[5,6,6]C[6,6,6a]C[5,6]C[6])(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5,6,6]HH)(CH3)(OH){1|O<2>,2|C<4>,3|C<3>}	C[5](C[5,6,6]C[6,6,6a]C[5,6]C[6])(C[5]C[5,6]CO)(H)2{1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C(C[5]C[5,6]C[5]O)(H)3	113.6820	0.837	3	113.6820	0.700	3	114.3233	1.130	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2{1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.1750	0.000	1	114.4420	0.143	2	114.3233	1.130	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2{1|O<2>,4|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.7090	0.000	1	114.4420	0.143	2	114.3233	1.130	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CH3)(OH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	116.0100	0.000	1	116.0100	0.000	1	114.3233	1.130	6	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,5,6]C[6]O)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|C<4>,2|C<3>,3|O<2>}	C[5](C[5,6]C[5,5,6]C[6]O)(C[5]C[5,6]CO)(H)2{1|H<1>,1|O<1>,2|C<3>,2|O<2>}	C(C[5]C[5,6]C[5]O)(H)3	112.0870	0.000	1	112.0870	0.000	1	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.8260	0.000	1	115.1062	0.707	11	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.5625	0.288	2	115.1062	0.707	11	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.1450	0.000	1	115.1062	0.707	11	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.9013	0.787	4	115.1062	0.707	11	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.8223	1.376	3	115.1062	0.707	11	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.8255	0.009	2	115.1599	0.484	7	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	115.0830	0.000	1	115.1599	0.484	7	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]HH)(CH3)(OH){3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.8462	0.735	4	115.1599	0.484	7	114.9671	1.042	19	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]CO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]O)(H)3	112.3920	0.000	1	112.3920	0.000	1	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.6190	0.000	1	112.6190	0.000	1	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]O)(H)3	111.3737	0.563	43	111.3737	0.317	43	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.9920	0.000	1	111.6062	0.481	9	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	111.4330	0.491	8	111.6062	0.481	9	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CH3)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]O)(H)3	114.6830	0.000	1	114.6830	0.000	1	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CH3)(OH){1|C<3>,2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]O)(H)3	114.1650	0.000	1	114.1650	0.000	1	111.5604	0.673	56	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	110.7935	0.445	4	110.7935	0.198	4	111.8371	0.984	13	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CO)(H)2{1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C(C[5]C[5]2O)(H)3	114.2880	0.000	1	114.2880	0.000	1	111.8371	0.984	13	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)(OH)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]HH)2(CH3)(OH){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(H)2{2|C<4>,5|H<1>}	C(C[5]C[5]2O)(H)3	112.0525	0.262	8	112.0525	0.069	8	111.8371	0.984	13	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]BrH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]CH)(Br)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]BrH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CO)(C[5]N[5]CH)(Br)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.8760	0.000	1	113.8760	0.000	1	113.8760	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[3,5]HH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)(OH){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[5]CO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(H)3	112.1060	0.000	1	112.1060	0.000	1	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	111.9435	1.908	4	111.9435	3.639	4	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	111.2177	0.382	4	111.3074	0.149	5	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	111.6660	0.000	1	111.3074	0.149	5	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC){1|C<2>,1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	116.0575	0.568	2	115.8663	0.271	3	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC){1|C<2>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,2|C<4>}	C(C[5]C[5]2O)(H)3	115.4840	0.000	1	115.8663	0.271	3	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2O)(H)3	113.5810	0.000	1	113.5810	0.000	1	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	112.4548	0.680	4	113.4206	0.928	13	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	114.2055	0.030	2	113.4206	0.928	13	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.5447	1.041	4	113.4206	0.928	13	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2O)(H)3	114.0197	0.442	3	113.4206	0.928	13	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	114.8120	0.000	1	114.8120	0.000	1	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2O)(H)3	111.1380	0.000	1	111.1380	0.000	1	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C[5](C[5]C[5]CO)2(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CO)2(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	112.1870	1.056	2	113.1077	3.101	3	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C[5](C[5]C[5]CO)2(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)2(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	114.9490	0.000	1	113.1077	3.101	3	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]CO)2(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CO)2(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.2553	0.382	3	113.2553	0.146	3	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OC)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CH3)(OC){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(H)2{1|S<4>,4|C<3>}	C(C[5]C[5]2O)(H)3	114.3450	0.000	1	114.3450	0.000	1	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CH3)(OC){1|C<4>,1|H<1>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	111.7825	0.083	2	111.7825	0.007	2	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(OO)	C[5](C[5]C[5]CO)(C[5]O[5]CO)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(OO){1|C<4>,1|O<2>}	C[5](C[5]C[5]CO)(C[5]O[5]CO)(H)2{2|H<1>}	C(C[5]C[5]2O)(H)3	115.3020	0.000	1	115.3020	0.000	1	113.0850	2.456	39	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:N[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(N[5]C[5]HH)(H)2	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){4|H<1>}	C[5](C[5]C[5]CO)(N[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2O)(H)3	114.1740	0.000	1	114.1740	0.000	1	114.1740	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:1:1:1:	C[5]-4:P[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(P[5]C[5,6]OO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]P[5]CO)(H)2	C(C[5]C[5]P[5]O)(H)3	C[5](C[5]C[5,6]HH)(P[5]C[5,6]OO)(CH3)(OH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]P[5]CO)(H)2{1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]P[5]O)(H)3	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	112.5681	2.813	173	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OC)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OC){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2{4|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	114.2110	0.000	1	114.2110	0.000	1	113.3020	1.051	3	113.3599	3.605	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OH)	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6,6]HH)(CHHO)(OH){3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5,6]CO)(H)2{4|C<4>,6|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	112.8475	0.928	2	112.8475	0.862	2	113.3020	1.051	3	113.3599	3.605	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CHHO)(OH){3|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	114.4140	2.154	2	114.4140	4.639	2	114.4140	4.639	2	113.3599	3.605	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CHHO)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	109.9650	0.000	1	109.9650	0.000	1	109.9650	0.000	1	113.3599	3.605	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CC)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CC)(H)2	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	113.3599	3.605	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(OSi)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(OSi){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(OH)(H)2	115.4450	0.000	1	115.4450	0.000	1	115.4450	0.000	1	113.3599	3.605	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]CO)(H)2	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]CO)(H)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]O)(CCH)(H)2	112.4150	0.089	2	112.4150	0.008	2	112.4150	0.008	2	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]O)(CCH)(H)2	111.2630	0.000	1	111.2630	0.000	1	111.2630	0.000	1	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	112.0050	0.000	1	112.0050	0.000	1	112.0050	0.000	1	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(CCH)(H)2	113.2760	0.000	1	113.2760	0.000	1	113.2760	0.000	1	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	111.8820	0.000	1	111.8820	0.000	1	112.2002	0.175	5	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	112.5950	0.371	2	112.5950	0.137	2	112.2002	0.175	5	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC){1|H<1>,1|N<3>}	C[5](C[5]N[6a]O[5]H)(C[5]C[5]CO)(H)2{2|C<3>,2|C<4>}	C(C[5]C[5]2O)(CCH)(H)2	111.9645	0.197	2	111.9645	0.039	2	112.2002	0.175	5	112.2375	0.318	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:3:2:1:	C[5,5]-4:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN)	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	110.4420	0.000	1	110.4420	0.000	1	109.3175	2.529	2	109.9588	2.384	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	108.1930	0.000	1	108.1930	0.000	1	109.3175	2.529	2	109.9588	2.384	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CO)(H)2	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CO)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	109.6305	0.074	4	109.6305	0.006	4	109.6305	0.006	4	109.9588	2.384	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CO)(H)2	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CO)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	110.2240	1.269	2	110.2240	1.609	2	110.2240	1.609	2	109.9588	2.384	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){2|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2O)(CCHH)(H)2	113.6160	0.000	1	110.9915	13.776	2	110.9915	13.776	2	109.9588	2.384	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	108.3670	0.000	1	110.9915	13.776	2	110.9915	13.776	2	109.9588	2.384	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|O<2>,3|C<4>}	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	110.5910	0.000	1	110.5910	0.000	1	110.5910	0.000	1	112.5722	3.828	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CCCH)(OC)(H)	112.5964	1.872	7	112.5964	3.503	7	112.0644	3.745	9	112.5722	3.828	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CCCH)(OC)(H)	110.2025	0.158	2	110.2025	0.025	2	112.0644	3.745	9	112.5722	3.828	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	113.9137	0.772	3	113.9137	0.596	3	113.8824	2.202	5	112.5722	3.828	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C[5](C[5]C[5]CO)2(H)2	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]CO)2(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	115.7860	0.000	1	115.7860	0.000	1	113.8824	2.202	5	112.5722	3.828	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	111.8850	0.000	1	111.8850	0.000	1	113.8824	2.202	5	112.5722	3.828	15	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:4:1:	C[3,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH){1|C<3>,1|H<1>,3|C<4>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	116.1900	0.000	1	116.1900	0.000	1	116.1900	0.000	1	114.6593	9.053	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|C<3>,3|C<4>}	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	111.1930	0.000	1	111.1930	0.000	1	111.1930	0.000	1	114.6593	9.053	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH){1|O<1>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|O<1>,2|C<4>}	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	116.5950	0.000	1	116.5950	0.000	1	116.5950	0.000	1	114.6593	9.053	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	114.7800	0.000	1	114.7800	0.000	1	112.4174	1.831	5	112.4174	1.831	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:1:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	111.8268	0.339	4	111.8268	0.115	4	112.4174	1.831	5	112.4174	1.831	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[4,5]CO)(C[5]C[4,5]HH)(OH)(H)	C(C[5]C[4,5]C[5]O)(H)3	C[5](C[4,5]C[4,5]C[4]S)(C[5]C[5]HO)(CH3)(OH){2|C<4>,4|H<1>}	C[5](C[5]C[4,5]CO)(C[5]C[4,5]HH)(OH)(H){1|S<4>,3|C<4>}	C(C[5]C[4,5]C[5]O)(H)3	112.3220	0.000	1	112.3220	0.000	1	112.3220	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]3)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	113.5720	0.000	1	113.5720	0.000	1	113.5720	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CO)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]O)(Cl)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CO)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]O)(Cl)3	116.2590	0.000	1	116.2590	0.000	1	116.2590	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[3]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[3]O[5]H)(CH3)(OH)	C[5](C[3]C[3]O[3]H)(C[5]C[5,6]CO)(O[5]C[5,6])(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[3]O[5]H)(CH3)(OH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[3]C[3]O[3]H)(C[5]C[5,6]CO)(O[5]C[5,6])(H){1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.2900	0.000	1	114.2900	0.000	1	114.2900	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(OC)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OC){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(OC)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	114.2823	0.333	4	114.2823	0.111	4	113.9270	0.714	5	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(OC)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HO)(CH3)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(OC)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.5060	0.000	1	112.5060	0.000	1	113.9270	0.714	5	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]O[5]HH)(CH3)(OH)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]HO)(C[5]O[5]HH)(CH3)(OH){1|C<4>,1|O<2>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CO)(OH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5]2O)(H)3	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)(C[5]O[5]HH)(CH3)(OH)	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,6]HO)(C[5]O[5]HH)(CH3)(OH){1|C<4>,1|O<2>}	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]CO)(OH)(H){2|C<4>,4|H<1>}	C(C[5]C[5]2O)(H)3	115.5400	0.000	1	115.5400	0.000	1	115.5400	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2O)(Cl)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2O)(Cl)(H)2	114.9040	0.000	1	114.9040	0.000	1	114.9040	0.000	1	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	114.6880	0.000	1	114.6880	0.000	1	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	115.5030	0.000	1	115.5030	0.000	1	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC)	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(OH)(H){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	115.4720	0.000	1	115.4720	0.000	1	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CH3)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(H)3	115.3713	0.678	3	115.3713	0.459	3	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]CH)(CH3)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(OH)(H){1|H<1>,2|C<3>}	C(C[5]C[5]2O)(H)3	114.4140	0.000	1	114.4140	0.000	1	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CC)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CH3)(OH){2|C<4>}	C[5](C[5]C[5]CO)(C[5]O[5]CC)(OH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2O)(H)3	115.8760	0.000	1	115.8760	0.000	1	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5a]Se[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]Se[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[5a]Se[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]Se[5]CH)(C[5]C[5]CO)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]2O)(H)3	113.4215	0.302	2	113.4215	0.091	2	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]CO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]2O)(H)3	114.0920	1.640	3	114.0920	2.689	3	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[6a]Se[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]Se[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]N[6a]Se[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]Se[5]CH)(C[5]C[5]CO)(OH)(H){1|H<1>,1|N<3>}	C(C[5]C[5]2O)(H)3	110.4400	0.000	1	110.4400	0.000	1	114.4019	2.441	14	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]O[5]C)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]CO)(O[5]C[5])(H){1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	115.0680	0.763	3	115.0680	0.581	3	114.8445	0.587	4	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(O[5]C[5])(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(CH3)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(O[5]C[5])(H){1|C<4>,1|O<1>,2|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	114.1740	0.000	1	114.1740	0.000	1	114.8445	0.587	4	114.3837	1.670	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HO)(OH)(H)	C(C[5]C[5,6]C[5]O)(OH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(OH){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HO)(OH)(H){2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(OH)(H)2	114.4030	0.000	1	114.4030	0.000	1	114.4030	0.000	1	114.1635	1.056	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CHHO)(OH)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(OSi)(H)	C(C[5]C[5]2O)(OSi)(H)2	C[5](C[5]C[5,5]HO)(C[5]C[5]HH)(CHHO)(OH){1|C<4>,1|N<2>,1|O<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(OSi)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5]C[5]2O)(OSi)(H)2	112.7490	0.000	1	112.7490	0.000	1	112.7490	0.000	1	114.1635	1.056	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:N-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CHHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(NC)(H)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CHHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(NC)(H){2|H<1>,2|O<2>}	C(C[5]C[5]2O)(OC)(H)2	114.2930	0.000	1	114.2930	0.000	1	114.2930	0.000	1	114.1635	1.056	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CHHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(OC)(H)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CHHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(OC)(H){1|N<2>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(OC)(H)2	115.2090	0.000	1	115.2090	0.000	1	115.2090	0.000	1	114.1635	1.056	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CO)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]O)(NOO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CHHN)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CO)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]O)(NOO)(H)2	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	113.0497	5.445	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(OH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	114.1290	0.000	1	114.1290	0.000	1	114.3885	0.135	2	113.0497	5.445	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH)	C[5](C[5]N[5a]O[5]H)(C[5]C[5]CO)(OH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH){1|H<1>,1|N<3>}	C[5](C[5]N[5a]O[5]H)(C[5]C[5]CO)(OH)(H){1|H<1>,3|C<3>}	C(C[5]C[5]2O)(CCH)(H)2	114.6480	0.000	1	114.6480	0.000	1	114.3885	0.135	2	113.0497	5.445	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:3:3:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:N-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CO)(O[5]C[5,5])(H)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]CO)(O[5]C[5,5])(H){1|C<4>,3|O<2>,4|H<1>}	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:4:4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]O)(C[5]C[5,5,6]CO)(OC)(H)	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){3|C<4>,4|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]O)(C[5]C[5,5,6]CO)(OC)(H){1|O<2>,6|C<4>}	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	114.7220	0.000	1	114.7220	0.000	1	113.8560	1.500	2	113.8560	1.500	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:1:	4:4:4:1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C[5,5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]O)(C[5]C[5,5,6]CO)(OH)(H)	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){1|H<1>,3|C<4>,3|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6,6]O)(C[5]C[5,5,6]CO)(OH)(H){1|O<2>,6|C<4>}	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	112.9900	0.000	1	112.9900	0.000	1	113.8560	1.500	2	113.8560	1.500	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:2:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:O[5]-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]CO)(O[5]C[5])(OH)	C(C[5]C[5]2O)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CO)(O[5]C[5])(OH){1|C<4>,1|N<4>,3|C<3>,5|H<1>}	C(C[5]C[5]2O)(CN[5]HH)(H)2	117.2480	0.000	1	117.2480	0.000	1	117.2480	0.000	1	117.2480	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(C[6a]C[6a]2)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CH3)(OH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(C[6a]C[6a]2)(H){3|H<1>,5|C<3>}	C(C[5]C[5,5]C[5]O)(H)3	114.9510	0.000	1	114.9510	0.000	1	114.9510	0.000	1	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CH3)(OH)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(CCO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CO)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5]2O)(H)3	110.4320	0.582	4	110.4320	0.339	4	110.4320	0.339	4	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCN)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCN)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	113.8580	0.421	2	113.8580	0.178	2	114.6290	1.080	6	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2O)(H)3	115.2280	0.000	1	115.2280	0.000	1	114.6290	1.080	6	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CNO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.4430	0.000	1	113.4430	0.000	1	114.6290	1.080	6	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCH)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	115.6620	0.000	1	115.6620	0.000	1	114.6290	1.080	6	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)(OH){1|S<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2O)(H)3	115.7250	0.000	1	115.7250	0.000	1	114.6290	1.080	6	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2O)(H)3	113.5520	0.000	1	113.3940	0.534	5	113.3940	0.534	5	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]2O)(H)3	113.5113	0.952	3	113.3940	0.534	5	113.3940	0.534	5	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2O)(H)3	112.8840	0.000	1	113.3940	0.534	5	113.3940	0.534	5	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H){2|H<1>,4|C<3>}	C(C[5]C[5]2O)(H)3	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	113.2644	3.462	17	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(CHHO)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(CCO)(H)	C(C[5]C[5,5]C[5]O)(OSi)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CH)(CHHO)(OH){1|C<4>,2|H<1>,2|O<2>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HO)(CCO)(H){2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]O)(OSi)(H)2	114.4160	0.000	1	114.4160	0.000	1	114.4160	0.000	1	113.0987	5.847	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(OSi)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCH)(H)	C(C[5]C[5]2O)(OH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHO)(OSi){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(OH)(H)2	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	113.0987	5.847	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<2>}	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<2>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(OC)(H)2	110.2080	0.000	1	112.9280	14.797	2	112.9280	14.797	2	113.0987	5.847	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<3>}	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(OC)(H)2	115.6480	0.000	1	112.9280	14.797	2	112.9280	14.797	2	113.0987	5.847	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]C[5,6]C[5]O)(CCC)(H)2	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	111.7367	0.267	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[6]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[6]C[6]2O)(C[5]C[5]H)(H)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[6]C[6]2O)(C[5]C[5]H)(H){1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	111.5415	0.552	2	111.5415	0.305	2	111.5415	0.305	2	111.7367	0.267	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H)	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	111.6250	1.597	2	111.6250	2.549	2	111.6250	2.549	2	113.5135	2.214	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	113.1090	0.000	1	113.4790	0.272	3	113.4790	0.272	3	113.5135	2.214	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H)	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(CCO)(H){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	113.6640	0.581	2	113.4790	0.272	3	113.4790	0.272	3	113.5135	2.214	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	114.8070	0.355	3	114.8070	0.126	3	114.8070	0.126	3	113.5135	2.214	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]C)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]C)(H){1|H<1>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	110.4720	0.304	2	110.4720	0.092	2	110.4720	0.092	2	113.6975	7.067	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	113.0282	2.631	4	113.0282	6.923	4	114.1007	6.443	16	113.6975	7.067	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	113.1970	0.000	1	113.1970	0.000	1	114.1007	6.443	16	113.6975	7.067	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	114.2245	0.794	2	114.2245	0.631	2	114.1007	6.443	16	113.6975	7.067	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCCH)(OC)(H)	116.0010	1.228	7	116.0010	1.508	7	114.1007	6.443	16	113.6975	7.067	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCCH)(OC)(H)	109.9225	0.743	2	109.9225	0.552	2	114.1007	6.443	16	113.6975	7.067	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:1:	4:4:4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H)	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CC[6a]C)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2O)(CH3)3	118.8140	0.000	1	118.8140	0.000	1	118.8140	0.000	1	118.8140	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[6a]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]O)(CH3)(OC)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(C[6a]C[6a]2)(OH)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]O)(CH3)(OC){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(C[6a]C[6a]2)(OH){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	111.0950	0.000	1	111.0950	0.000	1	111.0950	0.000	1	112.4225	3.525	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCH)(OH)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCH)(OH){4|H<1>}	C(C[5]C[5]2O)(H)3	113.7500	0.000	1	113.7500	0.000	1	113.7500	0.000	1	112.4225	3.525	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:3:2:	4:4:4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:C[6]-4:C-4:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH)	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CCO)(OH){1|O<1>,2|H<1>}	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	115.8230	0.000	1	115.8230	0.000	1	115.8230	0.000	1	115.8230	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)(OH){3|H<1>,4|C<4>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.2355	0.136	2	114.2355	0.019	2	114.2355	0.019	2	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H)	C(C[5]C[5,6]C[5]O)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CH)(CH3)(OH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CHHO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]O)(H)3	112.2960	0.000	1	112.2960	0.000	1	112.2960	0.000	1	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O[5]H)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)(OH){2|C<4>,2|O<2>,3|H<1>}	C[5](C[3,5]C[3]C[5]O[3])(C[5]C[5]O[5]H)(C[5]C[5]CO)(H){2|C<3>,3|C<4>,5|H<1>}	C(C[5]C[5]2O)(H)3	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[3]C[3]2H)(C[5]C[5]CH)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,2|C<4>,4|H<1>}	C[5](C[3]C[3]2H)(C[5]C[5]CH)(C[5]C[5]CO)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]2O)(H)3	114.5920	1.455	4	114.5920	2.117	4	114.5920	2.117	4	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC){1|C<2>,1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	113.4735	0.231	2	113.7730	0.296	3	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OC){1|C<2>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	114.3720	0.000	1	113.7730	0.296	3	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	113.1150	0.000	1	113.1150	0.000	1	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2O)(H)3	113.0690	0.000	1	113.1687	0.213	3	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	113.2185	0.641	2	113.1687	0.213	3	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	114.0730	0.000	1	114.0730	0.000	1	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	114.5900	1.174	2	114.5900	1.378	2	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	113.8430	0.000	1	113.8430	0.000	1	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HH)(H){4|H<1>}	C(C[5]C[5]2O)(H)3	113.8837	0.141	3	113.8837	0.020	3	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]C[6]H)(C[5]C[5]CO)(CH3)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2O)(H)3	112.0600	0.000	1	112.0600	0.000	1	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CH3)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H){3|C<3>}	C(C[5]C[5]2O)(H)3	114.0400	0.000	1	114.0400	0.000	1	113.6742	0.552	16	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:Cl-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(Cl)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]CO)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]2O)(Cl)(H)2	114.6570	0.000	1	114.6570	0.000	1	114.6570	0.000	1	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(C[5]C[5]CO)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2O)(H)3	113.9510	0.000	1	113.9510	0.000	1	113.9510	0.000	1	113.7889	0.965	26	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH)	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[6]C[6]2O)(H)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH){1|O<2>,3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(C[6]C[6]2O)(H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]O)(CCC)(H)2	110.3700	1.136	2	110.3700	1.290	2	110.3700	1.290	2	113.5949	10.006	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	113.5949	10.006	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	116.6870	0.540	2	116.6870	0.292	2	114.9610	9.083	3	113.5949	10.006	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)(H){1|C<3>,2|C<4>}	C(C[5]C[5]2O)(CCH)(H)2	111.5090	0.000	1	111.5090	0.000	1	114.9610	9.083	3	113.5949	10.006	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(C[6]C[6]2O)(H)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH){1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(C[6]C[6]2O)(H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	117.1600	0.000	1	117.1600	0.000	1	117.1600	0.000	1	113.5949	10.006	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	115.9455	0.740	4	115.9455	0.547	4	115.9455	0.547	4	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	115.4730	0.023	2	115.4730	0.001	2	115.4730	0.001	2	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	117.2680	0.000	1	117.2680	0.000	1	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	111.2910	0.000	1	111.2910	0.000	1	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	119.6700	0.000	1	119.6700	0.000	1	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CH3)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	111.6560	0.000	1	111.6560	0.000	1	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2O)(CC[3]CH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[3]CH)(H)2	115.6700	1.840	4	115.6700	3.384	4	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	116.2760	0.000	1	116.2760	0.000	1	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	109.6700	0.000	1	109.6700	0.000	1	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)2(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2O)(CC[3]CH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[3]CH)(H)2	113.7373	0.663	4	113.7373	0.439	4	114.5329	7.578	14	114.9094	5.635	20	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:C[5]-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H){1|H<1>,2|C<4>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	109.4370	0.393	3	109.4370	0.155	3	109.9857	0.320	7	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	110.3972	0.101	4	110.3972	0.010	4	109.9857	0.320	7	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5,5]O[5]C)(C[5]C[5]CO)(H)	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5,5]O[5]C)(C[5]C[5]CO)(H){2|H<1>,5|C<4>}	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	111.8425	0.941	2	111.8425	0.886	2	111.8425	0.886	2	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC){1|O<1>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]HO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	113.0490	0.000	1	113.0490	0.000	1	113.7725	6.133	6	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	115.0877	0.936	4	115.0877	0.877	4	113.7725	6.133	6	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	109.2350	0.000	1	109.2350	0.000	1	113.7725	6.133	6	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	113.7070	0.000	1	112.1072	1.380	4	112.1766	1.059	5	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	111.5740	0.603	3	112.1072	1.380	4	112.1766	1.059	5	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	112.4540	0.000	1	112.4540	0.000	1	112.1766	1.059	5	111.7037	4.719	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)2(CCCH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	116.1360	0.000	1	116.1360	0.000	1	115.1720	1.859	2	115.1720	1.859	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]CH)2(CCCH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	114.2080	0.000	1	114.2080	0.000	1	115.1720	1.859	2	115.1720	1.859	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	114.4553	0.774	4	114.4553	0.599	4	114.4553	0.599	4	114.4553	0.599	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:2:	3:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:Cl-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	118.1820	0.000	1	118.1820	0.000	1	118.1820	0.000	1	118.1820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<2>}	C(C[5]C[5,5]C[5]O)(H)3	115.2780	0.000	1	115.0945	0.067	2	115.0945	0.067	2	115.0945	0.067	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,2|N<3>,4|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<3>}	C(C[5]C[5,5]C[5]O)(H)3	114.9110	0.000	1	115.0945	0.067	2	115.0945	0.067	2	115.0945	0.067	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:2:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<2>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}	C(C[5]C[5]2O)(OC)(H)2	115.8380	0.000	1	113.8985	7.523	2	113.8985	7.523	2	113.4697	4.313	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:2:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH)	C(C[5]C[5]2O)(OC)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CO)(CH3)(OH){1|C<3>,1|C<4>,1|O<2>,2|N<3>,4|H<1>}	C(C[5]C[5]2O)(OC)(H)2	111.9590	0.000	1	113.8985	7.523	2	113.8985	7.523	2	113.4697	4.313	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:2:	4:2:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH)	C(C[5]C[5]2O)(CC)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH){4|H<1>}	C(C[5]C[5]2O)(CC)(H)2	112.6120	0.000	1	112.6120	0.000	1	112.6120	0.000	1	113.4697	4.313	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C(C[5]C[5]2O)(CCC)(H)2	109.5260	0.000	1	109.5260	0.000	1	109.5260	0.000	1	109.5260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	115.6117	0.970	3	115.6117	0.941	3	115.1617	1.437	4	115.1617	1.437	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO)	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO){1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CCHH)(H)2	113.8120	0.000	1	113.8120	0.000	1	115.1617	1.437	4	115.1617	1.437	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:C-4:	C-4:C[5]-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<4>,2|H<1>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<4>,2|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	113.1227	0.094	3	113.1227	0.009	3	113.7714	0.274	11	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<3>,2|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	113.7750	0.194	2	113.9112	0.129	6	113.7714	0.274	11	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<4>,2|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	113.9793	0.430	4	113.9112	0.129	6	113.7714	0.274	11	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH){2|C<4>,2|H<1>,2|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<4>,2|H<1>}	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	114.3250	0.294	2	114.3250	0.087	2	113.7714	0.274	11	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	113.1460	0.000	1	113.1460	0.000	1	115.4857	1.222	12	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	115.8177	0.705	4	115.6984	0.747	11	115.4857	1.222	12	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	116.2903	0.579	4	115.6984	0.747	11	115.4857	1.222	12	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	114.8605	0.859	2	115.6984	0.747	11	115.4857	1.222	12	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	114.5290	0.000	1	115.6984	0.747	11	115.4857	1.222	12	114.6075	1.518	24	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:4:2:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C-4:C-4:O-2:	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3)	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3){1|C<3>,2|C<4>,5|H<1>}	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	120.2120	0.000	1	120.2120	0.000	1	120.2120	0.000	1	120.2120	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:4:4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH)	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C(C[5]C[5,6]C[5]O)(CH3)3	119.3500	0.000	1	119.3500	0.000	1	119.3500	0.000	1	120.2435	1.597	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:2:	4:4:4:4:	4:4:4:4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:C-4:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH)	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH){2|H<1>,3|C<3>}	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C(C[5]C[5]2O)(CH3)3	121.1370	0.000	1	121.1370	0.000	1	121.1370	0.000	1	120.2435	1.597	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2C)(F)3	108.0440	0.000	1	108.0440	0.000	1	108.0440	0.000	1	108.0440	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]2N)(H)3	111.7848	0.813	4	112.1768	1.265	5	112.1768	1.265	5	112.1768	1.265	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){3|C<3>,5|H<1>}	C(C[5]C[5]2N)(H)3	113.7450	0.000	1	112.1768	1.265	5	112.1768	1.265	5	112.1768	1.265	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5]2C)(H)3	109.4760	0.000	1	109.1265	0.244	2	109.1265	0.244	2	110.0030	2.427	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2C)(H)3	108.7770	0.000	1	109.1265	0.244	2	109.1265	0.244	2	110.0030	2.427	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5]2N)(H)3	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	110.0030	2.427	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:3:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2C)(OC)(H)2	108.2640	0.000	1	108.2640	0.000	1	108.2640	0.000	1	108.2640	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]C[5]O)(CCH)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]C[5]O)(CCH){2|C<3>,6|H<1>}	C(C[5]C[5]2N)(H)3	116.0750	0.000	1	116.0750	0.000	1	116.0750	0.000	1	116.0750	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]N[5]HH)(H)	C(C[5]C[5]2N)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]N[5]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]2N)(OH)(H)2	114.0940	0.000	1	114.0940	0.000	1	114.0940	0.000	1	114.0940	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	3:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,6a]-3:C[5]-4:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(F)3	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	107.4930	0.000	1	107.4930	0.000	1	107.4930	0.000	1	107.4930	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH)	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH){2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	109.8370	0.000	1	109.4590	0.286	2	109.4590	0.286	2	110.5285	1.662	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH)	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CH3)(CCH){2|C<4>,2|O<1>}	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	109.0810	0.000	1	109.4590	0.286	2	109.4590	0.286	2	110.5285	1.662	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,6]C[5,6]O)(C[5]O[5]HH)(CH3)(CCH)	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[3,6]C[5,6]O)(C[5]O[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]C)(H)3	109.6030	0.000	1	109.6030	0.000	1	109.6030	0.000	1	110.5285	1.662	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH){2|H<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.2610	0.000	1	109.2610	0.000	1	109.2610	0.000	1	110.5285	1.662	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(O[5]C[5])(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CN)(O[5]C[5])(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2N)(H)3	111.3650	0.766	3	111.3650	0.587	3	111.3650	0.587	3	110.5285	1.662	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS)	C[5](C[5]C[5]CN)(S[5]C[5])(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS){2|H<1>}	C[5](C[5]C[5]CN)(S[5]C[5])(H)2{4|H<1>}	C(C[5]C[5]2N)(H)3	112.3510	0.000	1	112.3510	0.000	1	112.3510	0.000	1	110.5285	1.662	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C[5](C[5]C[5,5]CN)(O[5]C[5,5])(CHHN)(H)	C(C[5]C[5,5]C[5]N)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,5]CN)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]N)(CCHO)(H)2	113.8660	0.000	1	113.8660	0.000	1	113.8660	0.000	1	113.8660	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:2:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(CHHO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(CHHO){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.0020	0.000	1	113.0020	0.000	1	113.0020	0.000	1	113.0020	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	3:4:2:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO)	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2{2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	112.6570	0.000	1	112.6570	0.000	1	112.6570	0.000	1	112.6570	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO)	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CH3)(CCO){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2{2|C<4>}	C(C[5]C[5]2C)(H)3	109.3530	0.000	1	109.3530	0.000	1	109.3530	0.000	1	111.3180	1.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(CCH)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.4500	0.854	3	111.4500	0.729	3	111.4815	0.490	4	111.3180	1.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.5760	0.000	1	111.5760	0.000	1	111.4815	0.490	4	111.3180	1.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)2(I)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)2(I)	112.6290	0.000	1	112.6290	0.000	1	112.6290	0.000	1	111.3180	1.431	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO)	C[5](C[5]C[5]CN)(N[5]C[5]C)(H)2	C(C[5]C[5]2N)(OH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2N)(OH)(H)2	113.5450	0.000	1	113.5450	0.000	1	113.5450	0.000	1	113.5450	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:3:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO)	C[5](C[5]C[5,5,6]CC)(C[5]C[5,5,6]O)(H)2	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5,6]CC)(C[5]C[5,5,6]O)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	111.9390	0.000	1	111.9390	0.000	1	111.9390	0.000	1	112.5695	0.795	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]H)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(H)2{1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]2C)(CCH)(H)2	113.2000	0.000	1	113.2000	0.000	1	113.2000	0.000	1	112.5695	0.795	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:1:1:	4:4:4:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]H)(H)2	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]H)(H)2{1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	113.4025	0.115	2	113.4025	0.013	2	113.4025	0.013	2	113.4025	0.013	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:N-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO)	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H)	C(C[5]C[5,6]C[5]N)(H)3	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO){1|S<4>,5|C<3>}	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H){3|H<1>,4|C<3>}	C(C[5]C[5,6]C[5]N)(H)3	114.6870	0.501	2	114.6870	0.251	2	114.6870	0.251	2	112.5277	14.113	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	108.2090	0.000	1	108.2090	0.000	1	108.2090	0.000	1	112.5277	14.113	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	3:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	112.0210	0.000	1	112.0210	0.000	1	112.0210	0.000	1	112.0210	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO)	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]N)(H)3	117.1710	0.072	2	117.1710	0.005	2	117.1710	0.005	2	117.1710	0.005	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO)	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]N)(OH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|H<1>,2|C<4>,4|C<3>}	C(C[5]C[5,5]C[5]N)(OH)(H)2	114.2885	1.146	2	114.2885	1.314	2	114.2885	1.314	2	114.2885	1.314	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	117.1970	0.747	2	116.5428	0.500	5	116.5428	0.500	5	115.9960	2.194	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	116.1067	0.088	3	116.5428	0.500	5	116.5428	0.500	5	115.9960	2.194	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]C)(NOO)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(NOO)(H)2	113.2620	0.000	1	113.2620	0.000	1	113.2620	0.000	1	115.9960	2.194	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	116.4950	0.000	1	116.4950	0.000	1	115.5990	2.187	3	115.5990	2.187	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	115.1510	1.780	2	115.1510	3.170	2	115.5990	2.187	3	115.5990	2.187	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(OH){4|H<1>}	C(C[5]C[5]2C)(H)3	110.3310	0.000	1	110.3310	0.000	1	110.3310	0.000	1	110.3310	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){3|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	114.2500	0.000	1	114.2500	0.000	1	114.2500	0.000	1	114.2500	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH){4|H<1>}	C(C[5]C[5]2N)(H)3	117.2250	0.000	1	117.2250	0.000	1	117.2250	0.000	1	117.2250	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	112.5050	0.000	1	112.5050	0.000	1	112.4455	0.007	2	112.4455	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|N<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	112.3860	0.000	1	112.3860	0.000	1	112.4455	0.007	2	112.4455	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	3:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO)	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2{1|C<4>,2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	112.4980	0.000	1	112.4980	0.000	1	112.4980	0.000	1	112.4980	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	112.5663	0.291	3	112.5663	0.085	3	112.5663	0.085	3	112.5663	0.085	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	110.8860	0.000	1	110.8860	0.000	1	110.8860	0.000	1	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO){3|H<1>,4|C<4>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	114.6412	0.317	4	114.6412	0.100	4	113.9468	2.486	5	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5,5]CC)(C[5]N[5,5]CH)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]CH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5,5]C[5]C)(H)3	111.1690	0.000	1	111.1690	0.000	1	113.9468	2.486	5	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO)	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO){2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5,5]C[5]N)(H)3	111.0250	0.000	1	111.0250	0.000	1	111.6113	0.312	3	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO)	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO){2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5,5]C[5]N)(H)3	111.9045	0.329	2	111.9045	0.108	2	111.6113	0.312	3	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:O-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OHH)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]O)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CH3)(OHH){2|C<4>,5|H<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]O)(H)3	114.7830	0.713	2	114.7830	0.508	2	114.7830	0.508	2	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO)	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)(CCO){2|C<3>,3|H<1>}	C[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CC)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	111.8470	0.000	1	111.8470	0.000	1	111.8470	0.000	1	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[3x5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO)	C[5](C[3x5]C[5,5]2C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[3x5]C[5,5]2C[5])(C[5]C[5]CC)(H)2{2|C<3>,3|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.9410	0.000	1	112.9410	0.000	1	112.3036	1.071	5	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)(COO)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)2(CH3)(COO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.1885	0.289	2	111.1885	0.084	2	112.3036	1.071	5	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)(COO)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)2(CH3)(COO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(H)2{2|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	113.1000	0.192	2	113.1000	0.037	2	112.3036	1.071	5	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.7680	0.000	1	109.7680	0.000	1	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2C)(H)3	109.7880	0.136	2	109.7880	0.018	2	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2C)(H)3	109.6094	0.845	12	109.6094	0.715	12	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)(CCO){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	109.9500	0.000	1	109.9500	0.000	1	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(CCC){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	109.1520	0.000	1	109.1520	0.000	1	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CH3)(CHO)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]ReC)(C[5]C[5]HH)(CH3)(CHO){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|Re<7>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.2850	0.000	1	110.2850	0.000	1	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.5910	0.290	2	111.5910	0.084	2	109.8613	0.812	20	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	107.9720	0.116	2	107.9720	0.013	2	111.2247	4.648	9	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]2N)(H)3	114.2360	0.000	1	114.2360	0.000	1	111.2247	4.648	9	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2N)(H)3	112.4720	0.000	1	112.4720	0.000	1	111.2247	4.648	9	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]CO)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CN)(C[5]O[5]CO)(H)2{2|H<1>}	C(C[5]C[5]2N)(H)3	111.2147	0.148	3	111.2147	0.022	3	111.2247	4.648	9	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS)	C[5](C[5]C[5]CN)(C[5]S[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS){2|H<1>}	C[5](C[5]C[5]CN)(C[5]S[5]HH)(H)2{2|H<1>}	C(C[5]C[5]2N)(H)3	113.5350	0.000	1	113.5350	0.000	1	111.2247	4.648	9	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	C(C[5]C[5]2N)(H)3	111.1910	0.000	1	111.1910	0.000	1	111.2247	4.648	9	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(F)3	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{4|H<1>}	C(C[5]C[5]N[5]C)(F)3	111.5180	0.000	1	111.5180	0.000	1	111.5180	0.000	1	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:1:1:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CH3)(CNO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5]NiC)(C[5]C[5]HH)(CH3)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|Ni<4>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]C)(H)3	110.6950	0.000	1	110.6950	0.000	1	110.6950	0.000	1	111.2515	3.670	49	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO){1|H<1>,4|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2C)(OC)(H)2	111.2490	0.000	1	111.2490	0.000	1	111.2490	0.000	1	110.8367	2.287	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(OH)(H)2	C[5](C[5]C[5]HH)2(CHHO)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2N)(OH)(H)2	111.0255	1.804	4	111.0255	3.253	4	111.0255	3.253	4	110.8367	2.287	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:2:1:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHO)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHHO)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|Co<6>,3|H<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	109.6690	0.000	1	109.6690	0.000	1	109.6690	0.000	1	110.8367	2.287	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:2:2:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:O-2:H-1:	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHOO)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(OH)2(H)	C[5](N[5]C[5]CoH)(C[5]C[5]HH)(CHOO)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|Co<6>,3|H<1>}	C(C[5]C[5]N[5]C)(OH)2(H)	110.8870	0.000	1	110.8870	0.000	1	110.8870	0.000	1	110.8870	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(COO)(H)2	112.5670	0.000	1	112.5670	0.000	1	112.5670	0.000	1	112.0927	4.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	109.8260	0.098	4	109.8260	0.010	4	109.8260	0.010	4	112.0927	4.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	114.4323	0.603	3	114.4323	0.363	3	114.4323	0.363	3	112.0927	4.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|Pd<4>,3|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	112.8795	0.354	2	112.8795	0.126	2	112.8795	0.126	2	112.0927	4.369	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	112.8740	0.390	2	112.8740	0.152	2	113.0907	0.217	3	112.7656	0.316	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	113.5240	0.000	1	113.5240	0.000	1	113.0907	0.217	3	112.7656	0.316	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	112.1400	0.000	1	112.1400	0.000	1	112.2780	0.038	2	112.7656	0.316	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CC)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CHHS)(H)2	112.4160	0.000	1	112.4160	0.000	1	112.2780	0.038	2	112.7656	0.316	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:1:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO)	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5]HH)(H)2{1|C<4>,2|C<3>}	C(C[5]C[5,5]C[5]C)(C[5]C[5]2Fe)(OH)(H)	111.2110	0.000	1	111.2110	0.000	1	111.2110	0.000	1	111.2110	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:2:1:	3:4:4:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	112.5860	1.258	3	112.5860	1.582	3	112.5860	1.582	3	112.5860	1.582	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(OH)(H){1|C<3>,1|H<1>,5|C<4>}	C(C[5]C[5]2C)(H)3	110.4310	0.000	1	110.4310	0.000	1	110.4310	0.000	1	109.5770	1.459	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OC)(H)	C(C[5]C[5]2C)(H)2(I)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(H)2(I)	108.7230	0.000	1	108.7230	0.000	1	108.7230	0.000	1	109.5770	1.459	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO)	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO){1|C<3>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.1480	0.000	1	112.1480	0.000	1	112.1480	0.000	1	112.3612	4.417	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H)	C(C[5]C[5,5]C[5]N)(H)3	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]N)(H)3	112.8260	0.000	1	112.8260	0.000	1	112.8260	0.000	1	112.3612	4.417	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,5|H<1>}	C(C[5]C[5]2C)(H)3	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	112.3612	4.417	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCH)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2N)(H)3	109.6900	0.000	1	109.6900	0.000	1	109.6900	0.000	1	112.3612	4.417	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H)	C(C[5]C[5,5]C[5]N)(OH)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]N)(OH)(H)2	115.0280	0.000	1	115.0280	0.000	1	115.0280	0.000	1	115.0280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	112.2660	0.065	4	112.2660	0.004	4	112.2660	0.004	4	112.2660	0.004	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CC)(C[6a]C[6a]2)(H)	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CC)(C[6a]C[6a]2)(H){1|C<4>,1|S<2>,4|C<3>,4|H<1>}	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	113.4920	0.136	2	113.4920	0.018	2	113.4920	0.018	2	113.4920	0.018	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:C-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(CCH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.5247	0.273	3	113.5247	0.075	3	113.5247	0.075	3	113.5247	0.075	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	115.1170	0.000	1	115.1170	0.000	1	115.1170	0.000	1	115.1170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(CHO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	112.6330	0.000	1	112.6330	0.000	1	112.4305	0.082	2	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO)	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(CCO){3|C<4>,4|H<1>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H){1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	112.2280	0.000	1	112.2280	0.000	1	112.4305	0.082	2	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]CH)(CH3)(CCO){2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H){2|H<1>,2|O<2>}	C(C[5]C[5,6]C[5]C)(H)3	114.1800	0.000	1	114.1800	0.000	1	112.9605	2.974	2	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH)	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CH)(CH3)(CCH){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.7410	0.000	1	111.7410	0.000	1	112.9605	2.974	2	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CH3)(CHO){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	116.8960	0.000	1	116.8960	0.000	1	116.8960	0.000	1	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH)	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CH3)(CCH){2|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C(C[5]C[5]2C)(H)3	109.9310	0.000	1	109.9310	0.000	1	109.9310	0.000	1	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C(C[5]C[5]2N)(H)3	115.9070	0.000	1	115.9070	0.000	1	113.8553	2.128	6	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO){2|H<1>,3|C<3>}	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2N)(H)3	115.2830	0.000	1	115.2830	0.000	1	113.8553	2.128	6	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H)	C(C[5]C[5]2N)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2N)(H)3	112.9855	0.675	4	112.9855	0.455	4	113.8553	2.128	6	113.3951	3.769	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:2:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	109.4220	0.000	1	109.4220	0.000	1	109.4220	0.000	1	109.4220	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C(C[5]C[5]2C)(H)3	112.8495	0.250	2	112.8495	0.062	2	112.2704	0.281	14	112.2349	0.259	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C(C[5]C[5]2C)(H)3	112.1739	0.505	12	112.1739	0.255	12	112.2704	0.281	14	112.2349	0.259	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:3:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	111.9860	0.314	2	111.9860	0.099	2	111.9860	0.099	2	112.2349	0.259	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:B[5a]-3:B[5a]-3:C[5]-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5a]2N[5])(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(B[5a]O[5a]2)2(C[5]C[5]CC)	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5a]2N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,4|O<2>}	C[5](N[5]C[6a]C[5])(B[5a]O[5a]2)2(C[5]C[5]CC){2|C<4>,2|H<1>,6|C<3>}	C(C[5]C[5]2C)(H)3	113.0445	1.133	2	113.0445	1.285	2	113.0445	1.285	2	113.0445	1.285	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CH3)2	C[5](C[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CH3)2{1|N<3>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]CC)(H){1|S<4>,4|C<3>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.6030	4.921	2	110.6030	24.221	2	110.6030	24.221	2	111.4893	6.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:B[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(B[5]B[5]C[5])(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2{1|B<3>,1|C<3>,3|C<4>}	C[5](N[5]C[6a]C[5])(B[5]B[5]C[5])(C[5]C[5]CC)(H){3|C<4>,4|C<3>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.6760	1.427	2	111.6760	2.036	2	111.9325	2.252	4	111.4893	6.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:B[5]-3:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(B[5]B[5]O[5])(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2{1|B<4>,1|C<3>,1|O<2>,2|C<4>}	C[5](N[5]C[6a]C[5])(B[5]B[5]O[5])(C[5]C[5]CC)(H){2|C<4>,3|H<1>,5|C<3>}	C(C[5]C[5]2C)(H)3	112.1890	2.111	2	112.1890	4.458	2	111.9325	2.252	4	111.4893	6.667	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2	C[5](N[5a]C[5a,6a]2)(N[5]C[6a]C[5])(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2{2|C<4>,3|C<3>}	C[5](N[5a]C[5a,6a]2)(N[5]C[6a]C[5])(C[5]C[5]CC)(H){2|C<4>,2|H<1>,6|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	111.4205	1.265	2	111.4205	1.600	2	111.4590	4.266	4	111.4590	4.266	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2	C[5](N[5a]C[5a,6a]C[5a])(N[5]C[6a]C[5])(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2{2|C<4>,3|C<3>}	C[5](N[5a]C[5a,6a]C[5a])(N[5]C[6a]C[5])(C[5]C[5]CC)(H){1|N<2>,2|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5]2C)(CH3)(H)2	111.4975	3.345	2	111.4975	11.191	2	111.4590	4.266	4	111.4590	4.266	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(H)2{1|C<4>,2|C<3>,2|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	107.1510	0.000	1	107.1510	0.000	1	107.1510	0.000	1	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CH3)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(CH3)2{1|N<3>,3|C<3>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CC)(H)2{1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5]2C)(H)3	110.5370	1.925	2	110.5370	3.705	2	110.6418	1.613	4	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CH3)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CH3)2{2|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CC)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	110.7465	1.044	2	110.7465	1.091	2	110.6418	1.613	4	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2{1|C<3>,1|N<3>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2{1|C<3>,1|N<3>,1|O<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.2010	1.536	2	110.2010	2.359	2	110.5235	1.775	6	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|C<3>,1|O<2>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2{1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.7680	1.509	2	110.7680	2.277	2	110.5235	1.775	6	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]O[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|C<3>,1|O<2>}	C[5](C[5,6]C[5,6]O[6])(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.6015	1.975	2	110.6015	3.900	2	110.5235	1.775	6	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.1390	0.000	1	110.1390	0.000	1	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.0340	0.000	1	113.0340	0.000	1	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.3542	1.067	13	111.3542	1.139	13	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)2(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.9555	2.440	2	110.8738	3.009	12	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)2(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.6635	2.679	2	110.8738	3.009	12	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)2(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.9060	1.684	8	110.8738	3.009	12	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)2(CHHN)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.0980	1.022	2	110.0980	1.045	2	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.9240	0.000	1	112.5390	0.296	2	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.1540	0.000	1	112.5390	0.296	2	111.1786	2.006	31	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,1|H<1>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(F)3	108.7300	0.000	1	110.1915	4.272	2	110.1915	4.272	2	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2C)(F)3	111.6530	0.000	1	110.1915	4.272	2	110.1915	4.272	2	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]O)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5,5]O)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.5770	2.539	4	110.5770	6.448	4	110.5699	3.771	14	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]O)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5,6]O)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.6502	2.099	6	110.6331	3.149	8	110.5699	3.771	14	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]O)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2{1|O<1>,2|C<4>}	C[5](C[5]C[5,6]O)(C[5]C[5]CC)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.5820	0.119	2	110.6331	3.149	8	110.5699	3.771	14	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,1|H<1>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.2340	0.000	1	110.3030	7.458	2	110.5699	3.771	14	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>}	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(H)2{1|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	108.3720	0.000	1	110.3030	7.458	2	110.5699	3.771	14	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2{1|C<4>,1|N<2>,1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.0510	0.529	2	110.0510	0.280	2	110.2162	0.216	5	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2{1|C<4>,1|H<1>,1|S<4>}	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]CC)(H)2{1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.3580	0.699	2	110.3580	0.488	2	110.2162	0.216	5	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3){3|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	110.2630	0.000	1	110.2630	0.000	1	110.2162	0.216	5	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)2(I)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3){3|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)2(I)	106.4630	0.000	1	106.4630	0.000	1	106.4630	0.000	1	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CH3)2	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CH3)2{2|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.3210	1.918	2	110.3210	3.677	2	110.3210	3.677	2	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2{1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.8565	0.815	2	110.8565	0.665	2	110.6027	0.407	10	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2{1|C<4>,1|H<1>,1|S<4>}	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,2|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.5392	0.637	8	110.5392	0.406	8	110.6027	0.407	10	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2{1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.1025	0.760	2	111.1025	0.578	2	111.1025	0.578	2	110.6946	2.292	78	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CHHO)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,5]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2{1|Se<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OC)(H)2	110.3697	2.097	12	110.3697	4.396	12	110.2912	4.160	16	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CHHO)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OSi)(H)2	C[5](C[5]C[5,5]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2{1|Si<2>,1|C<3>,3|H<1>}	C(C[5]C[5]2C)(OSi)(H)2	110.7700	3.405	2	110.0558	4.579	4	110.2912	4.160	16	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CHHO)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OSi)(H)2	C[5](C[5]C[5,5]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(H)2{1|Si<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OSi)(H)2	109.3415	0.317	2	110.0558	4.579	4	110.2912	4.160	16	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5a]HH)2(CHHO)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,5a]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OC)(H)2	110.1715	1.177	4	110.1715	1.385	4	109.5035	5.601	10	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5a]HH)2(CHHO)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OS)(H)2	C[5](C[5]C[5,5a]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OS)(H)2	108.4925	2.256	2	108.4925	5.091	2	109.5035	5.601	10	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5a]HH)2(CHHO)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OSi)(H)2	C[5](C[5]C[5,5a]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{1|C<3>,1|S<2>,3|H<1>}	C(C[5]C[5]2C)(OSi)(H)2	107.0365	3.945	2	109.3410	12.409	4	109.5035	5.601	10	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,5a]HH)2(CHHO)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OSi)(H)2	C[5](C[5]C[5,5a]HH)2(CHHO)2{2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(H)2{1|S<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OSi)(H)2	111.6455	0.650	2	109.3410	12.409	4	109.5035	5.601	10	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6,6]HH)2(CHHO)2	C[5](C[5,6,6]C[5,6,6]C[3x6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,6,6]HH)2(CHHO)2{2|C<4>}	C[5](C[5,6,6]C[5,6,6]C[3x6])(C[5]C[5]CC)(H)2{2|H<1>,4|C<4>}	C(C[5]C[5]2C)(OC)(H)2	110.4050	2.122	4	110.4050	4.501	4	110.4050	4.501	4	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CHHO)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,6]HH)2(CHHO)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5]2C)(OC)(H)2	109.9765	1.709	2	109.9765	2.921	2	109.9765	2.921	2	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(CC)(H)2	110.2010	0.000	1	110.2010	0.000	1	110.2010	0.000	1	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OH)(H)2	109.9570	0.000	1	108.4035	4.827	2	108.4035	4.827	2	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5,6a]HH)2(CHHO)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OH)(H)2	106.8500	0.000	1	108.4035	4.827	2	108.4035	4.827	2	109.9507	4.223	35	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5,6a]HH)2(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(NHH)(H)2	C[5](C[5]C[5,6a]HH)2(CHHN)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{2|C<3>,3|H<1>}	C(C[5]C[5]2C)(NHH)(H)2	111.2300	2.834	2	111.2300	8.032	2	111.2300	8.032	2	111.2300	8.032	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCH)(CNO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCH)(CNO)(H)	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:1:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(OS)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CC)(H)2{1|C<4>,2|C<3>,2|O<2>}	C(C[5]C[5,5]C[5]C)(CCHH)(OS)(H)	112.7730	0.000	1	112.7730	0.000	1	112.7730	0.000	1	112.7730	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	3:3:4:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5,6a]HO)2(CC[6a]2H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HO)2(CC[6a]2H)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	112.6420	1.236	2	112.6420	1.528	2	112.6420	1.528	2	112.6420	1.528	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	113.8760	0.000	1	113.8760	0.000	1	111.0212	5.176	17	111.1206	4.790	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.5815	0.632	12	111.3671	3.047	14	111.0212	5.176	17	111.1206	4.790	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CH3)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OC)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	110.0810	5.600	2	111.3671	3.047	14	111.0212	5.176	17	111.1206	4.790	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]HO)2(CC[6a]2H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]HO)2(CC[6a]2H)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	107.1720	1.935	2	107.1720	3.743	2	111.0212	5.176	17	111.1206	4.790	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]Si[5])(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)2{2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]Si[5])(H){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.5115	1.208	2	110.5115	1.460	2	110.5115	1.460	2	111.1206	4.790	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HO)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(OC[5])(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HO)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(OC[5])(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.8478	2.455	4	111.8478	6.027	4	111.8478	6.027	4	111.1206	4.790	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-2:H-1:H-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(CC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(OH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(CC)(H)2	105.6110	0.000	1	105.6110	0.000	1	105.6110	0.000	1	105.6110	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:2:2:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5,6]-3:C[5]-4:O[5]-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]2C)(O[5]C[5])(OH)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]2C)(O[5]C[5])(OH){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	C(C[5]C[5]3)(H)3	108.0170	0.000	1	108.0170	0.000	1	108.0170	0.000	1	108.0170	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	3:4:1:1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	N[5a]-3:C[5]-4:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]S[5]C)(H)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,3|O<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]S[5]C)(H)2	108.4430	0.000	1	108.4430	0.000	1	108.4430	0.000	1	108.4430	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-3:C[5]-4:O-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2	C[5](C[5,6]C[5,6]N[6])(C[5]C[5]CC)(OAl2)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2{1|C<3>,1|N<3>}	C[5](C[5,6]C[5,6]N[6])(C[5]C[5]CC)(OAl2)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.7470	2.046	2	111.7470	4.188	2	111.7470	4.188	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5a]N[5a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CH3)2{1|N<2>,1|N<3>,3|C<4>}	C[5](C[5a]N[5a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	111.2925	3.467	2	111.2925	12.020	2	111.2925	12.020	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5]2C)(F)3	110.2625	0.482	2	110.2625	0.232	2	110.2625	0.232	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5]2C)(H)3	112.4260	0.707	2	112.4260	0.500	2	112.0900	0.343	4	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)2{1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(C[5]C[5]2C)(H)3	111.7540	0.280	2	111.7540	0.078	2	112.0900	0.343	4	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:B-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BBH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BBH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.0575	2.304	2	112.0575	5.311	2	112.0575	5.311	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]H)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.4385	0.275	2	112.4385	0.076	2	112.4385	0.076	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(NC[6a]2)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(NC[6a]2)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.4440	4.797	2	111.4440	23.011	2	111.4440	23.011	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:P-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PC[6a]2)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(PC[6a]2)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.2735	3.275	2	113.2735	10.723	2	113.2735	10.723	2	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:Si-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiSiI)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiSiI)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.9702	4.058	4	111.9702	16.470	4	111.9702	16.470	4	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,3|O<1>}	C(C[5]C[5]S[5]C)(H)3	113.7125	0.117	2	113.7125	0.014	2	113.6350	0.025	3	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,3|O<1>}	C(C[5]C[5]S[5]C)(H)3	113.4800	0.000	1	113.4800	0.000	1	113.6350	0.025	3	112.0871	5.222	25	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:B[5]-3:B[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]2N[5])(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[5]O[5]2)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]2N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,4|O<2>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[5]O[5]2)2{2|C<3>,2|H<1>,6|C<4>}	C(C[5]C[5]2C)(H)3	113.3095	1.064	6	113.3095	1.133	6	113.3095	1.133	6	113.4133	0.903	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:B[6]-3:B[6]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[6]2N[5])(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[6]O[6]2)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[6]2N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,4|O<2>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[6]O[6]2)2{2|C<3>,2|H<1>,6|C<4>}	C(C[5]C[5]2C)(H)3	113.7245	0.630	2	113.7245	0.397	2	113.7245	0.397	2	113.4133	0.903	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	107.2110	0.000	1	107.2110	0.000	1	107.2110	0.000	1	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[6a]C[6,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2C)(H)3	108.9985	0.551	2	108.9985	0.303	2	110.2652	2.999	5	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CH3)2{2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(H){1|O<2>,2|C<3>,5|H<1>}	C(C[5]C[5]2C)(H)3	112.1280	0.352	2	112.1280	0.124	2	110.2652	2.999	5	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[6a]C[6,6a]C[6a])(C[5]B[5]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3){1|B<3>,2|C<3>,3|H<1>}	C[5](C[6a]C[6,6a]C[6a])(C[5]B[5]C[5]H)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C(C[5]C[5]2C)(H)3	109.0730	0.000	1	109.0730	0.000	1	110.2652	2.999	5	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:B-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BN[6]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BN[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.6030	0.713	2	112.6030	0.508	2	112.6030	0.508	2	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.8495	0.523	2	112.8495	0.273	2	112.8495	0.273	2	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:Ga-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaC[5]Cl2)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaC[5]Cl2)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.0440	3.449	2	112.0440	11.897	2	112.3799	1.141	14	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:Ga-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaC[5]ClH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaC[5]ClH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.5670	0.070	4	112.5670	0.005	4	112.3799	1.141	14	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:Ga-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaC[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(GaC[5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.3704	0.604	8	112.3704	0.364	8	112.3799	1.141	14	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:Si-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]Cl2)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]Cl2)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.0335	2.685	2	113.0335	7.209	2	113.1035	5.928	4	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:Si-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2N)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2N)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.1735	3.249	2	113.1735	10.557	2	113.1035	5.928	4	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(CHHO)(H)	C(C[5]C[5]S[5]C)(H)3	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(CHHO)(H){1|C<4>,1|H<1>,3|O<1>}	C(C[5]C[5]S[5]C)(H)3	112.5895	2.628	2	112.5895	6.908	2	112.5895	6.908	2	112.0118	3.450	30	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[6a]C[6,6a]C[6a])(C[5]B[5]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]2C)(OSi)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3){1|B<3>,2|C<3>,3|H<1>}	C[5](C[6a]C[6,6a]C[6a])(C[5]B[5]C[5]H)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C(C[5]C[5]2C)(OSi)(H)2	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[6a]C[6,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6,6a]C[6a])(C[5]C[5]CC)(C[5]C[5]CH)(H){3|C<3>,5|H<1>}	C(C[5]C[5]2C)(COO)(H)2	116.8130	0.310	2	116.8130	0.096	2	116.8130	0.096	2	116.8130	0.096	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:1:	4:3:3:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-3:C-3:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5]2C)(CCH)(CNO)(H)	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[6]-4:N[5]-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[6]C[6]2H)(N[5]C[5]C)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[6]N[5])(C[5]C[5]HH)(CH3)2{1|H<1>,3|C<4>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[6]C[6]2H)(N[5]C[5]C){2|C<4>,4|C<3>,6|H<1>}	C(C[5]C[5]2C)(H)3	114.1320	2.321	2	114.1320	5.386	2	114.1320	5.386	2	114.1320	5.386	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6,6]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(CH3)2	C[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]2C)(H)3	113.3155	2.683	2	113.3155	7.201	2	113.3155	7.201	2	113.2668	3.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(CH3)2	C[5](C[6]C[3x6]C[6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C[5](C[6]C[3x6]C[6])(C[5]C[5]CC)(C[5]C[5]HH)(CH3){1|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]2C)(H)3	112.9430	1.836	2	112.9430	3.370	2	112.9430	3.370	2	113.2668	3.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CH3)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CH3)2{1|O<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)(CH3){2|C<3>,2|O<2>,4|H<1>}	C(C[5]C[5]2C)(H)3	113.5420	2.847	2	113.5420	8.104	2	113.5420	8.104	2	113.2668	3.808	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	3:4:5:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-3:C[5]-4:B-5:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2	C[5](N[5]C[5]C[6])(C[5]C[5]CC)(BLiCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2{3|C<4>}	C[5](N[5]C[5]C[6])(C[5]C[5]CC)(BLiCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	111.8190	0.153	2	111.8190	0.023	2	111.8190	0.023	2	111.8190	0.023	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO){1|C<3>,1|C<4>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	106.8065	1.692	2	106.8065	2.863	2	106.8065	2.863	2	106.8065	2.863	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[3,5]CC)(O[5]C[3,5])(H)2	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5]O[3]C)(C[5]O[5]HH)(CH3)2{1|C<3>}	C[5](C[5]C[3,5]CC)(O[5]C[3,5])(H)2{1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[3,5]C[5]C)(H)3	108.5595	1.039	2	108.5595	1.079	2	108.5595	1.079	2	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]O[4]C)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[4,5]CC)(O[5]C[4,5])(H)2	C(C[5]C[4,5]C[5]C)(H)3	C[5](C[4,5]C[4,5]O[4]C)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]C[4,5]CC)(O[5]C[4,5])(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[4,5]C[5]C)(H)3	109.1156	1.061	16	109.1156	1.126	16	109.1156	1.126	16	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3){1|N<3>,3|C<3>}	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>,2|N<3>}	C(C[5]C[5,5]C[5]C)(H)3	112.3400	0.000	1	112.3400	0.000	1	111.0027	1.484	3	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	110.7120	0.000	1	110.3340	0.286	2	111.0027	1.484	3	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<4>,2|O<1>}	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	109.9560	0.000	1	110.3340	0.286	2	111.0027	1.484	3	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3)	C[5](C[5]C[5,5]C[5]C)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]2)(H)3	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5](C[5]C[5,5]C[5]C)(O[5]C[5])(H)2{1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5,5]C[5]2)(H)3	108.6340	0.000	1	108.6340	0.000	1	108.6340	0.000	1	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3)	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5,5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]O[5]HH)(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]C[5]CC)(O[5]C[5,5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.8135	1.876	2	111.8135	3.519	2	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5,6])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]C[5]CC)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	108.7725	0.076	2	108.5697	0.100	4	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5,6])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]C[5]CC)(O[5]C[5,6])(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[5]2C)(H)3	108.3670	0.362	2	108.5697	0.100	4	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<2>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	109.4995	0.685	2	109.4995	0.469	2	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.4430	2.659	2	110.4430	7.069	2	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]HH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|H<1>,1|N<3>,1|O<1>}	C(C[5]C[5]2C)(H)3	111.2315	1.042	2	111.2315	1.085	2	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	110.9718	0.808	16	110.9718	0.654	16	110.5644	1.745	28	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	N[3x5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[3x5]Ge[3x5]C[5]2)(C[5]O[5]HH)(CH3)2	C[5](C[5]N[3x5]CC)(O[5]Ge[3x5])(H)2	C(C[5]N[3x5]C[5]C)(H)3	C[5](N[3x5]Ge[3x5]C[5]2)(C[5]O[5]HH)(CH3)2{1|Br<1>,2|C<4>,2|O<2>,4|H<1>}	C[5](C[5]N[3x5]CC)(O[5]Ge[3x5])(H)2{1|Br<1>,2|C<4>,2|O<2>}	C(C[5]N[3x5]C[5]C)(H)3	109.8305	2.538	2	109.8305	6.440	2	109.8305	6.440	2	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:1:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:H-1:H-1:O-1:	C[5](N[5]C[5]NiH)(C[5]O[5]HH)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(H)2(O)	C[5](N[5]C[5]NiH)(C[5]O[5]HH)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<6>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(H)2(O)	113.1840	0.000	1	113.1840	0.000	1	113.1840	0.000	1	110.1102	2.297	54	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO){1|C<3>,1|C<4>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(OH)(H)2	112.0455	0.582	2	112.0455	0.339	2	112.0455	0.339	2	113.0605	1.681	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[5]CoH)(C[5]O[5]HH)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](N[5]C[5]CoH)(C[5]O[5]HH)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<6>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	113.5360	0.000	1	113.5360	0.000	1	114.0755	0.582	2	113.0605	1.681	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:2:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](N[5]C[5]ZnH)(C[5]O[5]HH)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OH)(H)2	C[5](N[5]C[5]ZnH)(C[5]O[5]HH)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Zn<5>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OH)(H)2	114.6150	0.000	1	114.6150	0.000	1	114.0755	0.582	2	113.0605	1.681	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:B[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3)	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(H)2	C(C[5]C[5,6]C[5]C)(B[5]O[5]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CB[5]HH)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]CC)(O[5]C[5,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]C)(B[5]O[5]2)(H)2	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	110.4580	0.313	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](N[5]C[5]CoH)(C[5]O[5]HH)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OCoH)(H)2	C[5](N[5]C[5]CoH)(C[5]O[5]HH)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Co<6>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OCoH)(H)2	109.8810	0.000	1	109.8810	0.000	1	110.2263	0.147	3	110.4580	0.313	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](N[5]C[5]NiH)(C[5]O[5]HH)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(ONiH)(H)2	C[5](N[5]C[5]NiH)(C[5]O[5]HH)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Ni<6>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(ONiH)(H)2	110.1590	0.000	1	110.1590	0.000	1	110.2263	0.147	3	110.4580	0.313	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:3:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-3:H-1:H-1:	C[5](N[5]C[5]ZnH)(C[5]O[5]HH)(CHHO)2	C[5](C[5]N[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]N[5]C)(OZnH)(H)2	C[5](N[5]C[5]ZnH)(C[5]O[5]HH)(CHHO)2{1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(H)2{1|Zn<5>,1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OZnH)(H)2	110.6390	0.000	1	110.6390	0.000	1	110.2263	0.147	3	110.4580	0.313	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(H)2	C(C[5]C[5,5]C[5]C)(CF3)(H)2	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3){1|N<3>,3|C<3>}	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(H)2{2|C<3>,2|N<3>}	C(C[5]C[5,5]C[5]C)(CF3)(H)2	110.0480	0.000	1	110.0480	0.000	1	111.3933	1.677	3	111.6938	1.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]C)(CH3)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<4>,2|O<1>}	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(CH3)(H)2	111.5010	0.000	1	111.5010	0.000	1	111.3933	1.677	3	111.6938	1.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2	C(C[5]C[5,5]C[5]C)(CHHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CC)(O[5]C[5])(H)2{1|C<3>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(CHHO)(H)2	112.6310	0.000	1	112.6310	0.000	1	111.3933	1.677	3	111.6938	1.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(H)2	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(H)2{1|C<2>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(CHHO)(H)2	112.1445	0.185	2	112.1445	0.034	2	112.1445	0.034	2	111.6938	1.016	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(C[5]O[5]2H)(CH3)	C[5](C[5]C[3,5]C[5]C)(O[5]C[5,5,6])(O[5]C[5,6])(H)	C(C[5]C[3,5]C[5]2)(H)3	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(C[5]O[5]2H)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[3,5]C[5]C)(O[5]C[5,5,6])(O[5]C[5,6])(H){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C(C[5]C[3,5]C[5]2)(H)3	107.4240	0.000	1	107.4240	0.000	1	107.4240	0.000	1	109.7845	8.240	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:C-4:	C[5]-4:S[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]O[4]C)(C[5]S[5]HO)(CH3)2	C[5](C[5]C[4,5]CC)(S[5]C[4,5])(OC)(H)	C(C[5]C[4,5]C[5]C)(H)3	C[5](C[4,5]C[4,5]O[4]C)(C[5]S[5]HO)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]C[4,5]CC)(S[5]C[4,5])(OC)(H){1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[4,5]C[5]C)(H)3	108.3060	3.432	2	108.3060	11.781	2	108.3060	11.781	2	109.7845	8.240	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(OC[5])(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(O[5]C[5])(OC[5])(H){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.3200	2.935	4	111.3200	8.615	4	110.8480	7.575	5	109.7845	8.240	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.9600	0.000	1	108.9600	0.000	1	110.8480	7.575	5	109.7845	8.240	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(OH)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	114.7820	0.000	1	114.7820	0.000	1	114.7820	0.000	1	114.7820	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(F)3	111.8470	0.000	1	111.8470	0.000	1	111.8470	0.000	1	111.9065	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-2:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.9660	0.000	1	111.9660	0.000	1	111.9660	0.000	1	111.9065	0.007	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5,5])(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5]C[5]CC)(O[5]C[5,5])(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.2650	2.169	2	111.2650	4.706	2	110.8075	7.023	11	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	111.3560	5.073	2	111.3560	25.733	2	110.8075	7.023	11	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[6]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{2|C<4>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[6]HH)(H){1|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	111.2272	2.486	4	111.2272	6.182	4	110.8075	7.023	11	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3){1|H<1>,1|N<3>}	C[5](C[5]C[5]CC)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<3>,2|F<1>}	C(C[5]C[5]2C)(H)3	112.6470	0.000	1	112.6470	0.000	1	110.8075	7.023	11	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	107.3940	0.000	1	107.3940	0.000	1	110.8075	7.023	11	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.6900	0.000	1	108.6900	0.000	1	110.8075	7.023	11	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3)	C[5](C[5]C[5]2C)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]2C)(O[5]C[5])(CC[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5]3)(H)3	107.7500	0.000	1	107.7500	0.000	1	107.7500	0.000	1	110.5527	7.164	12	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CHHO)(H)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3){1|H<1>,1|N<3>}	C[5](C[5]C[5]CC)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<3>,2|F<1>}	C(C[5]C[5]2C)(OH)(H)2	110.5840	0.000	1	110.5840	0.000	1	110.5840	0.000	1	110.5840	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:3:3:2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:C-3:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	113.9590	0.000	1	113.9590	0.000	1	113.9590	0.000	1	113.9590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:2:4:4:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]O[5]CC)(CH3)2	C[5](C[5]C[5,6,6]CC)(O[5]C[5,3x6])(CH3)2	C(C[5]C[5,6,6]C[5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]O[5]CC)(CH3)2{2|H<1>,3|C<4>}	C[5](C[5]C[5,6,6]CC)(O[5]C[5,3x6])(CH3)2{1|H<1>,3|C<4>}	C(C[5]C[5,6,6]C[5]C)(H)3	112.7355	0.725	2	112.7355	0.525	2	112.7355	0.525	2	112.7355	0.525	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]O[4]C)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[4,5]CC)(N[5]C[4,5]C)(H)2	C(C[5]C[4,5]C[5]C)(H)3	C[5](C[4,5]C[4,5]O[4]C)(C[5]N[5]HH)(CH3)2{1|O<2>,2|C<3>}	C[5](C[5]C[4,5]CC)(N[5]C[4,5]C)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[4,5]C[5]C)(H)3	108.2914	1.351	10	108.2914	1.824	10	108.2914	1.824	10	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.1120	0.000	1	111.1120	0.000	1	111.7273	6.705	3	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]O[5]O)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CH3)2{2|C<3>,2|O<1>}	C[5](C[5]C[5,5]CC)(C[5]O[5]O)(H)2{1|C<3>,1|O<2>}	C(C[5]C[5,5]C[5]C)(H)3	112.0350	3.584	2	112.0350	12.842	2	111.7273	6.705	3	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]C)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(CH3)2{1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]C)(H)2{1|B<4>,1|C<4>,1|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.4475	2.215	4	111.4475	4.905	4	111.4475	4.905	4	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(N[5]C[5,6]S)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CH3)2{1|C<2>,1|S<4>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]CC)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	110.3115	0.714	4	110.3115	0.510	4	110.1290	0.549	5	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)(N[5]N[5,6]C)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3){1|C<3>,4|C<4>}	C[5](C[5]C[5,6]CC)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	109.3990	0.000	1	109.3990	0.000	1	110.1290	0.549	5	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	108.7485	1.414	2	108.7485	1.998	2	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2C)(H)3	111.0365	1.346	2	111.0365	1.811	2	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	107.4900	0.000	1	107.4900	0.000	1	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.4890	0.000	1	110.4890	0.000	1	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.2251	0.760	8	111.2337	1.640	10	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|O<1>,2|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.2680	3.274	2	111.2337	1.640	10	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHN)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.4035	0.377	2	113.4035	0.142	2	110.9274	3.144	18	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.0770	0.000	1	110.0770	0.000	1	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.4698	1.089	4	110.4698	1.187	4	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	108.4485	3.105	2	108.7010	6.477	4	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	108.9535	3.088	2	108.7010	6.477	4	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CH3)2{1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.4250	1.947	2	109.4250	3.792	2	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.6174	0.937	8	110.8119	0.940	19	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|S<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.5577	1.862	3	110.8119	0.940	19	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<4>,2|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.2795	0.299	4	110.8119	0.940	19	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.9243	0.846	4	110.8119	0.940	19	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.4045	1.066	2	111.4045	1.136	2	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.0450	0.000	1	109.0450	0.000	1	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.6570	1.973	2	111.4440	1.523	4	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2{1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	111.2310	0.703	2	111.4440	1.523	4	110.5045	2.056	37	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]C)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]2C)(C[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]3)(H)3	109.2160	0.000	1	109.2160	0.000	1	109.2220	0.000	2	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3)	C[5](C[5]C[5]2C)(C[5]O[5]O)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]2C)(C[5]O[5]O)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]3)(H)3	109.2280	0.000	1	109.2280	0.000	1	109.2220	0.000	2	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:S-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3)	C[5](C[5]C[5]CS)(C[5]C[5]H)(H)2	C(C[5]C[5]2S)(H)3	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3){1|H<1>,1|S<4>}	C[5](C[5]C[5]CS)(C[5]C[5]H)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]2S)(H)3	111.3070	0.000	1	111.3070	0.000	1	111.4800	0.060	2	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	C[5]-4:C[5]-4:S-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3)	C[5](C[5]C[5]CS)(C[5]C[5]S)(H)2	C(C[5]C[5]2S)(H)3	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3){1|H<1>,1|S<4>}	C[5](C[5]C[5]CS)(C[5]C[5]S)(H)2{3|H<1>}	C(C[5]C[5]2S)(H)3	111.6530	0.000	1	111.6530	0.000	1	111.4800	0.060	2	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	Ge[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](Ge[5]N[5]Te2)(C[5]C[5]HH)(CH3)2	C[5](C[5]Ge[5]CC)(C[5]N[5]C)(H)2	C(C[5]Ge[5]C[5]C)(H)3	C[5](Ge[5]N[5]Te2)(C[5]C[5]HH)(CH3)2{1|C<4>,1|N<3>}	C[5](C[5]Ge[5]CC)(C[5]N[5]C)(H)2{1|Te<1>,1|Te<2>,1|N<3>}	C(C[5]Ge[5]C[5]C)(H)3	111.6393	1.904	4	111.5031	2.291	8	111.5031	2.291	8	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:1:1:1:	Ge[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](Ge[5]N[5]Te2)(C[5]C[5]HH)(CH3)2	C[5](C[5]Ge[5]CC)(C[5]N[5]C)(H)2	C(C[5]Ge[5]C[5]C)(H)3	C[5](Ge[5]N[5]Te2)(C[5]C[5]HH)(CH3)2{1|C<4>,1|N<3>}	C[5](C[5]Ge[5]CC)(C[5]N[5]C)(H)2{2|Te<1>,1|N<3>}	C(C[5]Ge[5]C[5]C)(H)3	111.3670	1.293	4	111.5031	2.291	8	111.5031	2.291	8	110.4867	3.004	89	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)(N[5]N[5,6]C)(H)2	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CHHO)(CH3){1|C<3>,4|C<4>}	C[5](C[5]C[5,6]CC)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2	C(C[5]C[5,5]C[5]C)(NCS)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CHHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]C)(H)2{1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(NCS)(H)2	110.4190	0.000	1	110.4190	0.000	1	110.4190	0.000	1	110.2915	0.239	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHN)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(NCS)(H)2	C[5](C[5]C[5]HH)2(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(NCS)(H)2	109.9495	0.397	2	109.9495	0.157	2	109.9495	0.157	2	110.2915	0.239	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	C(C[5]C[5]2C)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(CHN)(H)2	110.8480	0.000	1	110.8480	0.000	1	110.8480	0.000	1	110.2915	0.239	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:3:3:2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:C-3:O-2:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	115.3790	0.000	1	115.3790	0.000	1	115.3790	0.000	1	115.3790	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CCHO)(H)2	107.6220	0.000	1	107.6220	0.000	1	108.1665	0.593	2	108.1665	0.593	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2	C(C[5]C[5]2C)(CC[5]HO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CC[5]HO)(H)2	108.7110	0.000	1	108.7110	0.000	1	108.1665	0.593	2	108.1665	0.593	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	109.6590	0.000	1	109.6590	0.000	1	109.6590	0.000	1	109.6590	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:1:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[5]C[5]2C)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2C)(CCCH)(CH3)(H)	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5]C)(CN)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CH3)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CC)(C[5]C[5]C)(CN)(H){2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	110.8035	0.764	2	110.8035	0.584	2	110.8035	0.584	2	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]O)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]O)(OC)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.4400	2.980	2	112.4400	8.879	2	112.2760	2.794	20	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]O)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2{1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]O)(OH)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.4095	1.505	2	111.4095	2.266	2	112.2760	2.794	20	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(OC)(H){2|H<1>}	C(C[5]C[5]2C)(H)3	112.4018	1.584	10	112.4018	2.509	10	112.2760	2.794	20	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(OC[6])(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(OC[6])(H){2|H<1>}	C(C[5]C[5]2C)(H)3	112.1633	2.000	4	112.1633	4.002	4	112.2760	2.794	20	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(OH)(H){2|H<1>}	C(C[5]C[5]2C)(H)3	112.5745	2.326	2	112.5745	5.409	2	112.2760	2.794	20	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:1:	4:1:1:1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3)	C[5](C[5]C[5]SiC)(N[5]C[5]H)(OSi)(H)	C(C[5]C[5]2Si)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3){1|H<1>,1|O<1>}	C[5](C[5]C[5]SiC)(N[5]C[5]H)(OSi)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2Si)(H)3	111.6740	0.000	1	111.6740	0.000	1	111.6740	0.000	1	112.1217	2.628	23	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OC)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OC){2|H<1>}	C(C[5]C[5]2C)(H)3	108.7070	0.000	1	108.7070	0.000	1	109.0540	0.241	2	109.0540	0.241	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-2:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OH){2|H<1>}	C(C[5]C[5]2C)(H)3	109.4010	0.000	1	109.4010	0.000	1	109.0540	0.241	2	109.0540	0.241	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OC)	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OC){2|H<1>}	C(C[5]C[5]2C)(CHHO)(H)2	114.4480	0.000	1	114.4480	0.000	1	114.8170	0.272	2	114.8170	0.272	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:2:2:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-2:O-2:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OH)	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OH){2|H<1>}	C(C[5]C[5]2C)(CHHO)(H)2	115.1860	0.000	1	115.1860	0.000	1	114.8170	0.272	2	114.8170	0.272	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5]O[5]2)(C[5]C[6a]N[5]H)(CH3)2	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]O[5]C)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5]O[5]2)(C[5]C[6a]N[5]H)(CH3)2{1|H<1>,2|C<3>,3|C<4>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.5810	0.229	2	112.5810	0.052	2	112.5810	0.052	2	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CH3)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.6515	1.528	2	111.6515	2.335	2	111.6515	2.335	2	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HN)(C[5]O[5]HH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H){2|H<1>}	C(C[5]C[5]2C)(H)3	111.9735	0.675	2	111.9735	0.456	2	111.9735	0.456	2	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]2)(N[5]C[5]C)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CH3)2{2|N<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	111.3423	2.811	6	111.3423	7.899	6	111.3423	7.899	6	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(F)3	111.2940	0.000	1	111.2940	0.000	1	111.2940	0.000	1	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.2300	0.000	1	110.2300	0.000	1	110.6638	11.823	5	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	110.7722	3.961	4	110.7722	15.686	4	110.6638	11.823	5	111.3933	5.644	18	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(C[5]O[5]2H)(CH3)	C[5](C[5]C[3,5]C[5]C)(C[5]C[3,5]C)(CC[5]HH)(H)	C(C[5]C[3,5]C[5]2)(H)3	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(C[5]O[5]2H)(CH3){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[3,5]C[5]C)(C[5]C[3,5]C)(CC[5]HH)(H){1|C<4>,2|O<2>,3|H<1>}	C(C[5]C[3,5]C[5]2)(H)3	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3)	C[5](C[5]C[5,5]C[5]C)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5,5]C[5]2)(H)3	C[5](C[5,5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]O[5]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[5](C[5]C[5,5]C[5]C)(C[5]O[5]O)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]2)(H)3	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	114.7440	3.912	2	114.7440	15.302	2	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	110.5010	2.881	2	110.5010	8.299	2	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	115.4400	0.000	1	115.4400	0.000	1	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{1|O<1>}	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	112.1430	7.089	2	112.1430	50.260	2	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,2|C<4>}	C(C[5]C[5]2C)(H)3	115.0550	0.000	1	114.1323	0.683	7	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(C[5]C[5]2C)(H)3	113.6592	0.105	5	114.1323	0.683	7	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(C[5]C[5]2C)(H)3	115.5750	0.000	1	114.1323	0.683	7	113.5101	8.406	14	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	111.7060	0.000	1	111.7060	0.000	1	111.7060	0.000	1	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,1|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(F)3	105.4790	0.000	1	105.4790	0.000	1	105.4790	0.000	1	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,1|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	117.9850	0.000	1	117.9850	0.000	1	114.4417	20.273	3	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(N[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{3|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(CC[5]HH)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.6700	4.660	2	112.6700	21.714	2	114.4417	20.273	3	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,6]O[5]O)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]3)(H)3	107.4850	0.000	1	107.4850	0.000	1	107.4850	0.000	1	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3)	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]2Si)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3){1|H<1>,1|O<1>}	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H){1|C<4>,2|H<1>}	C(C[5]C[5]2Si)(H)3	109.1060	0.000	1	109.1060	0.000	1	112.5683	9.213	3	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3)	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]2Si)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2Si)(H)3	113.8280	0.000	1	113.8280	0.000	1	112.5683	9.213	3	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3)	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H)	C(C[5]C[5]2Si)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HO)(SiC[6a]CC)(CH3){1|H<1>,1|O<1>}	C[5](C[5]C[5]SiC)(C[5]N[5]O)(CH3)(H){1|O<2>,2|H<1>}	C(C[5]C[5]2Si)(H)3	114.7710	0.000	1	114.7710	0.000	1	112.5683	9.213	3	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3)	C[5](C[5]C[5]SiC)(N[5]C[5]H)(CH3)(H)	C(C[5]C[5]2Si)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC3)(CH3){1|H<1>,1|O<1>}	C[5](C[5]C[5]SiC)(N[5]C[5]H)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2Si)(H)3	109.4620	0.000	1	109.4620	0.000	1	111.0420	4.993	2	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:Si-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3)	C[5](C[5]C[5]SiC)(N[5]C[5]C)(CHHO)(H)	C(C[5]C[5]2Si)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SiC[6a]CC)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]SiC)(N[5]C[5]C)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2Si)(H)3	112.6220	0.000	1	112.6220	0.000	1	111.0420	4.993	2	112.6921	11.191	27	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(C[5]C[5]2C)(CNO)(H)2	107.1440	0.266	5	107.1440	0.071	5	107.3361	0.156	7	107.5829	0.621	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,2|C<4>}	C(C[5]C[5]2C)(COO)(H)2	107.7520	0.000	1	107.8165	0.008	2	107.3361	0.156	7	107.5829	0.621	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(C[5]C[5]2C)(COO)(H)2	107.8810	0.000	1	107.8165	0.008	2	107.3361	0.156	7	107.5829	0.621	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(H)	C(C[5]C[5]2C)(NCS)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(NCS)(H)2	109.3100	0.000	1	109.3100	0.000	1	109.3100	0.000	1	107.5829	0.621	8	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CCHO)(H)2	110.1610	0.000	1	110.1610	0.000	1	113.4117	5.535	4	113.7368	4.680	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]2C)(CC[5]HO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(CC[5]HO)(H)2	114.5320	0.000	1	114.5320	0.000	1	113.4117	5.535	4	113.7368	4.680	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]HO)(H){4|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	114.4770	1.585	2	114.4770	2.513	2	113.4117	5.535	4	113.7368	4.680	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H)	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H){4|H<1>}	C(C[5]C[5]2C)(CHHO)(H)2	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	113.7368	4.680	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(F)3	114.2340	0.000	1	114.2340	0.000	1	112.6575	4.971	2	113.0418	2.076	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(F)3	111.0810	0.000	1	111.0810	0.000	1	112.6575	4.971	2	113.0418	2.076	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.8490	0.000	1	112.8490	0.000	1	113.4260	0.666	2	113.0418	2.076	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	114.0030	0.000	1	114.0030	0.000	1	113.4260	0.666	2	113.0418	2.076	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]C)(H)3	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	113.1221	4.649	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)2(CH3)2{2|C<3>}	C[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)2{1|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	111.5035	2.383	4	111.5035	5.678	4	111.5035	5.678	4	113.1221	4.649	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]GdO)(C[5]N[5]CC)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5]GdO)(C[5]N[5]CC)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Gd<15>,1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.4800	0.371	2	114.4800	0.137	2	114.4235	0.431	4	113.1221	4.649	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:4:	4:1:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]TbO)(C[5]N[5]CC)(CH3)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5]TbO)(C[5]N[5]CC)(CH3)2{1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Tb<15>,1|C<3>,1|O<2>}	C(C[5]C[5]N[5]C)(H)3	114.3670	1.069	2	114.3670	1.143	2	114.4235	0.431	4	113.1221	4.649	9	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:3:4:4:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(H)2	C[5](C[5,5]C[5,5]C[5]O)(C[5]C[5]CC)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]C)(OC)(H)2	109.0220	0.000	1	109.0220	0.000	1	109.0220	0.000	1	109.0220	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|N<3>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	111.8190	0.000	1	111.8190	0.000	1	112.3092	2.544	5	112.3092	2.544	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	111.0220	1.387	2	111.0220	1.925	2	112.3092	2.544	5	112.3092	2.544	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO){1|C<3>,1|C<4>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	113.8415	0.040	2	113.8415	0.002	2	112.3092	2.544	5	112.3092	2.544	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[3,5,6]CC)(C[5]C[5,6]CC)(H)2	C(C[5]C[3,5,6]C[5]C)(H)3	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CHHO)(CH3){1|H<1>,5|C<4>}	C[5](C[5]C[3,5,6]CC)(C[5]C[5,6]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[3,5,6]C[5]C)(H)3	110.8720	0.000	1	110.8720	0.000	1	110.8720	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5,5]C[3]H)(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[3,5,5]C[5,6]H)(C[5]C[3,5]CC)(H)2	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5,5]C[3]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,5]C[3,5,5]C[5,6]H)(C[5]C[3,5]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[3,5]C[5]C)(H)3	110.8345	0.950	2	110.8345	0.902	2	110.8345	0.902	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[3,5]C[5]C)(H)3	111.9715	0.788	2	111.9715	0.622	2	112.2075	0.947	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]N[3,5]C[3]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]N[3,5]C[3]H)(C[5]C[5]HH)(CH3)2{1|C<3>,1|H<1>,3|C<4>}	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2{1|H<1>,2|C<4>}	C(C[5]C[3,5]C[5]C)(H)3	112.6285	0.429	2	112.2862	1.172	6	112.2075	0.947	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]N[3,5]C[3]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]N[3,5]C[3]H)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2{1|C<4>,2|H<1>}	C(C[5]C[3,5]C[5]C)(H)3	112.1150	1.332	4	112.2862	1.172	6	112.2075	0.947	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[3x5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3x5]CC)(C[5]N[5,5]CH)(H)2	C(C[5]C[3x5]C[5]C)(H)3	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(CH3)2{1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[5]C[3x5]CC)(C[5]N[5,5]CH)(H)2{1|O<2>,2|C<4>}	C(C[5]C[3x5]C[5]C)(H)3	110.9793	1.295	4	110.9793	1.677	4	110.9793	1.677	4	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]B[4]C[4]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[4,5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[4,5]C[5]C)(H)3	C[5](C[4,5]B[4]C[4]N[5])(C[5]C[5]HH)(CH3)2{1|B<3>,1|C<3>,1|N<2>,1|N<3>,2|C<4>}	C[5](C[5]C[4,5]CC)(C[5]N[5]CC)(H)2{1|B<3>,2|C<3>}	C(C[5]C[4,5]C[5]C)(H)3	110.8720	0.028	2	110.8720	0.001	2	110.8720	0.001	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,3|C<3>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,3|O<2>}	C(C[5]C[5,5,6]C[5]C)(H)3	110.6410	2.134	2	110.7731	1.259	8	110.7731	1.259	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2{1|H<1>,3|C<3>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2{1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5,5,6]C[5]C)(H)3	110.8432	1.040	4	110.7731	1.259	8	110.7731	1.259	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6,6]C[5,6]O[5])(C[5]C[5,6]HH)(CH3)2{2|H<1>,3|C<3>,3|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,5,6]CC)(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5,5,6]C[5]C)(H)3	110.7650	0.980	2	110.7731	1.259	8	110.7731	1.259	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CC)(H)2{1|C<3>,1|H<1>,1|S<4>,3|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	109.7045	2.016	2	109.8185	1.793	4	109.7878	1.368	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CC)(H)2{1|C<3>,1|H<1>,1|S<4>,3|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	109.9325	1.124	2	109.8185	1.793	4	109.7878	1.368	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5]CC)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	109.7053	1.344	4	109.7673	1.385	6	109.7878	1.368	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,5]C[3x5]O[5]H)(C[5]C[5,5]CC)(H)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	109.8915	1.208	2	109.7673	1.385	6	109.7878	1.368	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2{2|H<1>,5|C<4>}	C[5](C[5,6]C[3x5,6]C[6]C)(C[5]C[5,5]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.0178	1.087	4	111.0178	1.182	4	110.5213	1.793	6	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5,6]HH)(CH3)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CC)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	109.5285	1.569	2	109.5285	2.462	2	110.5213	1.793	6	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)2{3|H<1>,4|C<4>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	110.7925	1.143	2	110.7925	1.307	2	111.3670	1.617	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]Sc)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)2(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]Sc)(C[5]C[5]HH)(CH3)2{1|H<1>,4|C<4>}	C[5](C[5]C[5,5]CC)2(H)2{1|Sc<9>,2|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	111.9625	0.987	4	111.9625	0.973	4	111.3670	1.617	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HH)(CH3)2{1|O<1>,2|C<3>,3|C<4>}	C[5](C[5]C[5,5]CC)(C[5]N[5]CC)(H)2{1|O<2>,2|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	112.2155	1.008	2	112.2155	1.015	2	111.3670	1.617	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]N[5,5]B[5]C)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]CC)(H)2	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]N[5,5]B[5]C)(C[5]C[5]HH)(CH3)2{1|N<3>,2|C<3>,2|C<4>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]CC)(H)2{1|B<3>,1|C<3>,1|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	109.9020	1.225	2	109.9020	1.500	2	111.3670	1.617	10	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3)	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3){1|O<2>,2|H<1>,4|C<4>}	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]CC)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	113.3350	0.000	1	113.3350	0.000	1	113.3350	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2{1|C<3>,1|O<2>,5|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	110.0240	0.000	1	109.7453	0.079	3	109.7453	0.079	3	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2{1|H<1>,1|O<2>,6|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	109.6060	0.205	2	109.7453	0.079	3	109.7453	0.079	3	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CH3)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]CC)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	110.5950	0.564	4	110.5950	0.318	4	111.0585	2.126	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CC)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.4000	2.210	2	111.4000	4.886	2	111.0585	2.126	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CH3)2{1|C<3>,2|H<1>,3|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.6440	2.695	2	111.6440	7.266	2	111.0585	2.126	8	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3,5,6]CC)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[3,5,6]C[3,6]H)(C[5]C[5]HH)(CH3)2{1|H<1>,2|O<2>,4|C<4>}	C[5](C[5]C[3,5,6]CC)(C[5]C[5,6]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	111.5290	0.095	2	111.5290	0.009	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3){3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	109.9450	0.000	1	109.9450	0.000	1	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CH3)2{3|C<3>,3|H<1>}	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]CC)(H)2{1|C<4>,3|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	110.2853	1.786	4	110.2853	3.190	4	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	106.0800	0.038	2	106.0800	0.001	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	108.8370	0.052	2	108.8370	0.003	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)2(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6]CC)2(H)2{1|H<1>,2|C<3>}	C(C[5]C[5,6]C[5]C)(H)3	112.6370	0.167	2	112.6370	0.028	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.1335	1.255	2	111.1335	1.575	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CH3)2{2|C<4>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	111.9305	1.109	2	111.9305	1.231	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]N[5,6]Si[6]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]N[5,6]Si[6]H)(C[5]C[5]HH)(CH3)2{2|C<3>,3|C<4>}	C[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)(H)2{1|Si<3>,1|C<3>,1|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	110.6665	0.255	2	110.6665	0.065	2	110.3533	4.076	19	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,6]C[5]C)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]2)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5](C[5]C[5,6]C[5]C)(C[5]C[5,6]HH)(H)2{1|O<2>,2|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]2)(H)3	109.2020	0.000	1	109.2020	0.000	1	109.2020	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	B[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5,5]HH)(C[5]N[5,5]HH)(CH3)2	C[5](B[5,5]C[5,6a]N[5,5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5,5]HH)(C[5]N[5,5]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](B[5,5]C[5,6a]N[5,5]H)(C[5]C[5]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.8565	0.750	2	111.8565	0.563	2	111.8565	0.563	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,3x6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(CH3)2	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]CC)(H)2{1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	110.4935	0.115	2	110.4935	0.013	2	110.4935	0.013	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CH3)2{1|C<3>,1|O<2>,2|C<4>}	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]CC)(H)2{2|H<1>,3|C<3>,3|C<4>}	C(C[5]C[5]2C)(H)3	110.8990	0.307	2	110.8990	0.094	2	110.8990	0.094	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CH3)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CC)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	112.1530	0.535	2	112.1530	0.286	2	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5,5]C[5]3)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,5]C[5]3)(C[5]C[5]CC)(H)2{1|C<3>,2|N<3>,2|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.7535	1.558	2	110.6115	0.863	4	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5,5]C[5]3)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,5]C[5]3)(C[5]C[5]CC)(H)2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.4695	0.285	2	110.6115	0.863	4	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2{1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.6400	1.162	2	111.3338	1.110	4	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CH3)2{1|C<4>,1|H<1>,1|S<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)2{1|C<3>,1|N<3>,1|S<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.0275	1.266	2	111.3338	1.110	4	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3){3|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]CC)(H)2{2|H<1>,5|C<3>}	C(C[5]C[5]2C)(H)3	111.5500	0.000	1	111.5500	0.000	1	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]O[5]HH)(CH3)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]O[5]HH)(CH3)2{1|C<3>,1|C<4>}	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CC)(H)2{1|N<3>,2|C<3>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.4175	1.199	2	111.4175	1.437	2	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)2(CH3)2{2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]2H)(C[5]C[5]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.4098	1.327	4	111.4098	1.762	4	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)2(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)2(CH3)2{2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3252	1.040	4	111.3252	1.082	4	111.3053	0.983	21	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:I-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)2(I)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(CHHI)(CH3){3|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]CC)(H)2{2|H<1>,5|C<3>}	C(C[5]C[5]2C)(H)2(I)	114.1500	0.000	1	114.1500	0.000	1	114.1500	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(CH3)2	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CC)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.9240	0.058	2	110.9240	0.003	2	111.6354	0.947	22	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.7987	0.861	4	111.8409	0.853	12	111.6354	0.947	22	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.8620	1.011	8	111.8409	0.853	12	111.6354	0.947	22	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)2(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.3220	1.442	2	111.5050	1.263	8	111.6354	0.947	22	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)2(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	112.2540	0.970	2	111.5050	1.263	8	111.6354	0.947	22	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)2(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	111.2220	1.198	4	111.5050	1.263	8	111.6354	0.947	22	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(CH3)2{1|C<3>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.9595	0.401	2	110.9595	0.161	2	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CC)(H)2{1|H<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	107.3050	0.000	2	107.3050	0.000	2	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.4525	0.674	2	111.4525	0.454	2	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2{1|O<1>,2|C<4>}	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]CC)(H)2{1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	110.6890	0.051	2	110.6890	0.003	2	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(H)2{1|N<3>,2|C<3>,2|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3647	1.091	6	111.3647	1.190	6	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CC)(H)2{2|C<3>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.2935	0.477	2	111.5181	0.904	10	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(CH3)2{1|C<4>,1|H<1>,1|S<4>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|S<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.5743	1.055	8	111.5181	0.904	10	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.0270	1.124	2	111.0270	1.264	2	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	111.5680	0.611	2	110.9481	0.586	20	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.6415	0.510	6	110.9481	0.586	20	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.4610	1.177	2	110.9481	0.586	20	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	110.9055	0.829	10	110.9481	0.586	20	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.3877	1.016	4	110.9338	1.343	8	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(C[5]C[5]CC)(H)2{3|H<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	110.4797	1.245	4	110.9338	1.343	8	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.7760	0.425	6	110.8957	0.712	28	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.6215	0.091	2	110.8957	0.712	28	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.4640	1.383	6	110.8957	0.712	28	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.7467	0.329	4	110.8957	0.712	28	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.7409	0.811	10	110.8957	0.712	28	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CC)(H)2{1|O<1>,2|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3240	1.431	2	111.1000	1.460	4	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CH3)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)2(CH3)2{1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CC)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	110.8760	1.459	2	111.1000	1.460	4	110.9552	1.079	86	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]C)(C[5]C[5]BrH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(Br)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6]C)(C[5]C[5]BrH)(CH3)2{1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(Br)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.8575	0.013	2	109.8575	0.000	2	109.8575	0.000	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3)	C[5](C[5]N[6]O[5]H)(C[5]C[5]CC)(F)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3){1|H<1>,1|N<3>}	C[5](C[5]N[6]O[5]H)(C[5]C[5]CC)(F)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	109.5260	0.000	1	109.5260	0.000	1	109.5260	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]2N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]2N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,4|O<2>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,2|B<3>}	C(C[5]C[5]2C)(H)3	111.2868	0.229	6	111.2868	0.052	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2{1|B<3>,1|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.4685	0.726	2	110.6820	0.384	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5]N[5]H)(C[5]C[5]HH)(CH3)2{1|B<4>,1|C<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.8955	0.665	2	110.6820	0.384	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5a]2N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5a]2N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,4|O<2>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,2|B<3>}	C(C[5]C[5]2C)(H)3	111.2740	0.911	2	111.2740	0.829	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[6]2N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[6]2N[5])(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,4|O<2>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,2|B<3>}	C(C[5]C[5]2C)(H)3	110.8515	0.305	2	110.8515	0.093	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5,5]HH)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(H)3	108.5030	0.069	2	108.5030	0.005	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	112.1410	2.116	2	112.1410	4.476	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.5030	0.000	1	109.5030	0.000	1	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	111.4893	6.271	3	111.4893	39.331	3	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	109.3435	0.255	2	109.3435	0.065	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.6940	1.514	4	108.6940	2.293	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(H)3	110.4070	0.795	2	110.4070	0.632	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|N<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.5290	1.000	2	110.8642	2.945	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|N<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.1995	2.717	2	110.8642	2.945	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)2(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	111.6920	0.000	1	111.6920	0.000	1	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.4870	0.994	2	111.4870	0.988	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.3000	2.618	2	110.3000	6.852	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.5345	1.686	4	111.5345	2.842	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.6380	0.000	1	110.6380	0.000	1	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	109.3670	0.000	1	109.3670	0.000	1	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<3>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.0725	0.872	2	110.5912	1.008	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<4>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.9400	0.436	2	110.5912	1.008	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]BH)(CH3)2{3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|B<5>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	109.7610	1.416	2	110.5912	1.008	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.2800	0.403	2	111.6222	0.815	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.5485	0.747	2	111.6222	0.815	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|H<1>,2|C<4>}	C(C[5]C[5]2C)(H)3	112.0380	1.662	2	111.6222	0.815	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(C[5]C[5]2C)(H)3	111.6463	0.847	4	111.6463	0.717	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.6164	0.995	8	111.4475	0.803	12	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<4>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|S<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.0785	0.443	2	111.4475	0.803	12	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.1410	1.006	2	111.4475	0.803	12	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HS)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<3>,1|H<1>,1|S<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HS)(H)2{1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.9555	0.661	4	110.9555	0.438	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[6a]N[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<4>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]CC)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	111.1767	0.526	4	111.1767	0.276	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)2{2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	111.7560	1.170	2	111.7560	1.368	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2C)(H)3	111.7620	0.635	2	111.7620	0.403	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HO)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	110.5120	1.014	4	110.5120	1.028	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|P<3>}	C(C[5]C[5]2C)(H)3	110.3055	0.835	2	110.3055	0.697	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)2	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)2{1|C<3>,1|C<4>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.8050	2.609	2	112.8050	6.808	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CH3)2	C[5](C[5]C[6a]2O[5])(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CH3)2{2|C<3>}	C[5](C[5]C[6a]2O[5])(C[5]C[5]CC)(H)2{1|H<1>,1|O<2>,4|C<3>}	C(C[5]C[5]2C)(H)3	112.2883	0.979	4	112.2883	0.959	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CCCH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CCCH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{4|H<1>}	C(C[5]C[5]2C)(H)3	110.5330	1.203	2	110.5330	1.448	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CCCH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CCCH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	108.4045	0.422	2	108.4045	0.178	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]2H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.5992	1.307	4	110.5992	1.709	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.2585	1.650	4	111.1510	0.980	23	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.1962	0.834	11	111.1510	0.980	23	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|N<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|N<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.7385	1.217	2	111.1510	0.980	23	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.8007	0.831	6	111.1510	0.980	23	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.1722	0.687	4	111.1722	0.472	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3212	0.904	12	111.3365	0.728	14	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|N<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.4285	0.667	2	111.3365	0.728	14	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)2(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.9030	1.140	2	110.9030	1.299	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5]C[6]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]C[6]C)(C[5]C[5]CC)(H)2{2|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	111.0050	0.889	4	111.0050	0.790	4	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5a]C[5]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.9260	1.040	6	110.9260	1.082	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{1|O<1>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]C[5]CC)(H)2{1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.7865	0.015	2	111.7865	0.000	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CH3)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)2{3|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.0093	1.778	6	111.0093	3.162	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHN)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)2(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)2(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.4880	0.444	2	111.4880	0.197	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CH3)2{2|N<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	112.3068	0.555	6	112.3068	0.308	6	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CH3)2{1|N<2>,1|N<3>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	112.6100	0.354	2	112.6100	0.125	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6,6]C[5]C)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.1310	1.728	2	110.1310	2.987	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.6615	0.207	2	109.6615	0.043	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CH3)2{2|C<3>,4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3500	1.250	2	111.3500	1.563	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3){1|B<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|B<3>,1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.2350	0.000	1	110.2350	0.000	1	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[6]N[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[6]N[5])(C[5]C[5]HH)(CH3)2{1|H<1>,3|C<4>,4|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,2|C<4>}	C(C[5]C[5]2C)(H)3	110.2745	1.991	2	110.2745	3.962	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)2{1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.3460	1.987	2	111.3460	3.948	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]AlH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]AlH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<4>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.2135	0.795	2	110.2135	0.633	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]GaH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ga<4>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.8939	0.657	14	110.8939	0.432	14	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]NiC)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]NiC)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Ni<5>,1|C<3>,1|C<4>}	C(C[5]C[5]2C)(H)3	110.4010	2.612	2	110.4010	6.823	2	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<3>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.5535	2.186	4	110.5615	2.216	8	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]N[5]SiH)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Si<4>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	110.5695	0.626	4	110.5615	2.216	8	111.0165	1.816	213	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]B[5,5]HH)(C[5]N[5,5]HH)(CH3)2	C[5](N[5,5]B[5,5]C[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(H)3	C[5](C[5]B[5,5]HH)(C[5]N[5,5]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[5](N[5,5]B[5,5]C[5]C)(C[5]C[5]CC)(H)2{2|C<3>,5|H<1>}	C(C[5]C[5]2C)(H)3	109.2105	1.235	2	109.2105	1.526	2	109.2105	1.526	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2N)(H)3	113.3150	0.000	1	112.8250	0.520	3	112.8250	0.520	3	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3){1|N<4>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<4>,2|C<4>}	C(C[5]C[5]2N)(H)3	112.5800	0.824	2	112.8250	0.520	3	112.8250	0.520	3	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(H)2	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(H)2{1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]3)(H)3	109.5800	0.375	2	109.5800	0.140	2	109.5800	0.140	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(C[6]C[6]2O)(CH3)	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C[6])(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(C[6]C[6]2O)(CH3){1|Br<1>,2|C<4>,7|H<1>}	C[5](C[5]C[5]C[6]C)(C[5]C[5]HH)(H)2{1|Br<1>,1|H<1>,1|O<2>,4|C<4>}	C(C[5]C[5]2C[6])(H)3	108.7340	0.000	1	108.7340	0.000	1	108.7340	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdHH)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	113.1725	1.330	2	113.1725	1.769	2	112.9497	0.433	12	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiHH)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	113.5337	0.346	3	113.5337	0.120	3	112.9497	0.433	12	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(CH3){1|N<4>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<4>,2|C<4>}	C(C[5]C[5]2N)(H)3	113.0220	0.000	1	113.0220	0.000	1	112.9497	0.433	12	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnHH)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C(C[5]C[5]2N)(H)3	112.5713	0.393	6	112.5713	0.155	6	112.9497	0.433	12	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:C[5]-4:S-4:C-4:	C[3,5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3)	C[5](C[3,5]C[3,5]S[3]H)(C[5]C[5]CS)(H)2	C(C[5]C[5]2S)(H)3	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3){1|S<3>,2|H<1>}	C[5](C[3,5]C[3,5]S[3]H)(C[5]C[5]CS)(H)2{1|O<1>,3|H<1>}	C(C[5]C[5]2S)(H)3	111.2830	0.098	2	111.2830	0.010	2	111.2830	0.010	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C[5]-4:N[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3)	C[5](C[5]N[5]CC)(C[5]O[5]HH)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3){2|H<1>}	C[5](C[5]N[5]CC)(C[5]O[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(H)3	112.2040	0.000	1	112.2040	0.000	1	112.2040	0.000	1	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	N[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2	C(C[5]N[3,5]C[5]C)(H)3	C[5](N[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2{1|H<1>,2|C<4>}	C(C[5]N[3,5]C[5]C)(H)3	111.6645	0.585	2	111.6645	0.342	2	112.8560	1.203	6	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	N[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2	C(C[5]N[3,5]C[5]C)(H)3	C[5](N[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[3,5]CC)(C[5]N[3,5]CC)(H)2{1|C<4>,2|H<1>}	C(C[5]N[3,5]C[5]C)(H)3	113.4518	0.687	4	113.4518	0.471	4	112.8560	1.203	6	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	N[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](N[5]C[5]IrH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[6a]2C[5])(C[5]N[5]CC)(H)2	C(C[5]C[5]N[5]C)(H)3	C[5](N[5]C[5]IrH)(C[5]C[5]HH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(C[5]N[5]CC)(H)2{1|Ir<8>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(H)3	111.8120	0.238	2	111.8120	0.056	2	111.8120	0.056	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	P[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]HH)(C[5]P[5]CC)(H)2	C(C[5]C[5]P[5]C)(H)3	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]P[5]C)(H)3	110.4920	0.209	4	110.4920	0.044	4	110.4920	0.044	4	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	Si[5,5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](Si[5,5]Si[5]C[5]2)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]Si[5,5]CC)(H)2	C(C[5]Si[5,5]C[5]C)(H)3	C[5](Si[5,5]Si[5]C[5]2)(C[5]C[5,6]HH)(CH3)2{1|H<1>,1|N<2>,3|C<3>,4|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]Si[5,5]CC)(H)2{1|Si<4>,1|N<2>,3|C<4>,4|H<1>}	C(C[5]Si[5,5]C[5]C)(H)3	110.1720	0.376	2	110.1720	0.142	2	110.1720	0.142	2	111.0670	1.805	472	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[3,5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[3,5,6]CC)(C[5]C[5,6]CC)(H)2	C(C[5]C[3,5,6]C[5]C)(OH)(H)2	C[5](C[3,5,6]C[3,6]C[5,6]O[3])(C[5]C[5]HH)(CHHO)(CH3){1|H<1>,5|C<4>}	C[5](C[5]C[3,5,6]CC)(C[5]C[5,6]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[3,5,6]C[5]C)(OH)(H)2	110.1830	0.000	1	110.1830	0.000	1	110.1830	0.000	1	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3)	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]HH)(CHHO)(CH3){1|O<2>,2|H<1>,4|C<4>}	C[5](C[5,5]C[5,5,6]C[5]C)(C[5]C[5,6]CC)(H)2{1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	110.0950	0.000	1	110.0950	0.000	1	110.0950	0.000	1	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]C[3,6,6]C[5,6]H)(C[5]C[5]HH)(CHHO)(CH3){3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	108.0120	0.000	1	108.0120	0.000	1	108.0067	0.001	3	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(OH)(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CHHO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5,6]C[5]C)(OH)(H)2	108.0040	0.035	2	108.0040	0.001	2	108.0067	0.001	3	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CHHO)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OC)(H)2	C[5](C[5]C[5,6]HH)2(CHHO)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(H)2{2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(OC)(H)2	111.5410	0.045	2	111.5410	0.002	2	110.7542	1.696	6	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]HH)2(CHHO)2	C[5](C[5,6]C[5,6]S[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5,6]HH)2(CHHO)2{2|H<1>,2|S<2>}	C[5](C[5,6]C[5,6]S[6]H)(C[5]C[5]CC)(H)2{1|C<3>,1|S<2>,3|H<1>}	C(C[5]C[5]2C)(OH)(H)2	110.3607	1.485	4	110.3607	2.206	4	110.7542	1.696	6	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3)	C[5](C[5]N[6]O[5]H)(C[5]C[5]CC)(F)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]FF)(C[5]O[5]CH)(CHHO)(CH3){1|H<1>,1|N<3>}	C[5](C[5]N[6]O[5]H)(C[5]C[5]CC)(F)2{1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(OH)(H)2	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(OH)(H)2	108.0450	0.000	1	108.0450	0.000	1	109.5797	2.048	9	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(OH)(H)2	109.4970	0.000	1	109.4970	0.000	1	109.5797	2.048	9	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO){1|C<3>,1|C<4>}	C[5](C[5]C[6a]O[5]C)(C[5]C[5]CC)(H)2{2|C<3>,2|H<1>}	C(C[5]C[5]2C)(OH)(H)2	108.3470	0.167	2	108.3470	0.028	2	109.5797	2.048	9	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHO)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]HH)2(CHHO)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2C)(OH)(H)2	110.5807	1.521	4	110.5807	2.314	4	109.5797	2.048	9	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(OSi)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHHO)(CH3){1|B<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|B<3>,1|C<3>,2|H<1>}	C(C[5]C[5]2C)(OSi)(H)2	109.6580	0.000	1	109.6580	0.000	1	109.5797	2.048	9	109.9223	2.639	21	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO)	C[5](C[5]C[5,5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO){2|C<4>,4|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5]HH)(H)2{2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]C)(CCH)(H)2	112.2510	0.000	1	112.2510	0.000	1	112.2510	0.000	1	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2{1|H<1>,1|O<2>,6|C<4>}	C(C[5]C[5,6]C[5]C)(CCH)(H)2	113.5780	0.177	2	113.5780	0.031	2	113.5780	0.031	2	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(CCH)(H)2	112.5370	0.000	1	112.5370	0.000	1	110.7720	3.790	10	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|N<3>,3|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	110.8210	0.000	1	110.8210	0.000	1	110.7720	3.790	10	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CCHH)(CHHN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2C)(CNO)(H)2	110.9823	1.781	4	110.9823	3.172	4	110.7720	3.790	10	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CCHH)(CHHN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2C)(COO)(H)2	111.8915	2.576	2	111.8915	6.636	2	110.7720	3.790	10	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(COO)(H)2	108.3250	0.427	2	108.3250	0.182	2	110.7720	3.790	10	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(NCS)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)2(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(NCS)(H)2	111.4830	0.000	1	111.4830	0.000	1	110.6646	2.615	9	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CCHH)(CHHN)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(NCH)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{4|H<1>}	C(C[5]C[5]2C)(NCH)(H)2	109.9125	1.407	6	109.9125	1.981	6	110.6646	2.615	9	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	C[5](C[5]C[5]HH)2(CHHN)(CH3)	C[5](C[5]C[5]CC)2(H)2	C(C[5]C[5]2C)(NCS)(H)2	C[5](C[5]C[5]HH)2(CHHN)(CH3){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)2(H)2{1|O<1>,2|H<1>}	C(C[5]C[5]2C)(NCS)(H)2	112.5115	0.364	2	112.5115	0.133	2	110.6646	2.615	9	111.0504	3.400	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]CC)(H)2{1|C<3>,1|O<2>,5|C<4>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	113.4930	0.000	1	113.4930	0.000	1	113.4930	0.000	1	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	108.7245	1.170	2	108.7245	1.370	2	108.7245	1.370	2	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CC)(H)2{1|H<1>,4|C<4>}	C(C[5]C[5]2C)(CCHH)(H)2	108.5270	0.000	2	108.5270	0.000	2	108.5270	0.000	2	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	110.0635	0.944	2	110.0635	0.891	2	110.8441	2.152	10	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,1|S<4>}	C(C[5]C[5]2C)(CHHO)(H)2	111.9480	0.000	1	111.9480	0.000	1	110.8441	2.152	10	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5]AlH)(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5]AlH)(C[5]C[5]HH)(CCHH)2{1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|Al<3>,1|C<3>,1|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	110.8333	1.754	3	110.8333	3.077	3	110.8441	2.152	10	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2{2|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(H)2{1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2C)(CH3)(H)2	110.9665	1.810	4	110.9665	3.275	4	110.8441	2.152	10	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5,5]HH)(C[5]C[5]CC)(H)2	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CC)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	108.7895	1.341	2	108.7895	1.799	2	109.6221	2.229	7	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	108.1220	0.000	1	108.1220	0.000	1	109.6221	2.229	7	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	109.9060	1.082	3	109.9060	1.172	3	109.6221	2.229	7	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	111.9360	0.000	1	111.9360	0.000	1	109.6221	2.229	7	110.1724	2.923	22	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO)	C[5](C[5]C[5,5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO){2|C<4>,4|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5]HH)(H)2{2|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	108.8000	0.000	1	108.8000	0.000	1	108.8000	0.000	1	110.6477	11.757	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:2:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO)	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>,3|O<2>}	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	109.2485	0.104	2	109.2485	0.011	2	109.2485	0.011	2	110.6477	11.757	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[3]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	106.8930	0.000	1	106.8930	0.000	1	106.8930	0.000	1	110.6477	11.757	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5]2C)(CCHH)(OH)(H)	113.8330	0.000	1	113.8330	0.000	1	113.8330	0.000	1	110.6477	11.757	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:2:1:	C[5]-4:N[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3)	C[5](C[5]N[5]CC)(C[5]O[5]HH)(H)2	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3){2|H<1>}	C[5](C[5]N[5]CC)(C[5]O[5]HH)(H)2{1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	115.8630	0.000	1	115.8630	0.000	1	115.8630	0.000	1	110.6477	11.757	6	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CCCH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C[5](C[5]C[5]HH)2(CCCH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{4|H<1>}	C(C[5]C[5]2C)(CCCH)(CCH)(H)	112.0080	0.594	2	112.0080	0.353	2	111.2802	1.044	4	111.2802	1.044	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:1:1:	4:4:3:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CCCH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C[5](C[5]C[5]HH)2(CCCH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]2C)(CCCH)(CCH)(H)	110.5525	0.812	2	110.5525	0.660	2	111.2802	1.044	4	111.2802	1.044	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	111.4375	1.214	2	111.4375	1.474	2	112.3110	2.009	4	112.3110	2.009	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)2(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)2(CC[6a]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	113.1845	1.225	2	113.1845	1.502	2	112.3110	2.009	4	112.3110	2.009	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[4,5]-4:C[5]-4:C-4:C-4:	C[5]-4:S[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[4,5]C[4,5]O[4]C)(C[5]S[5]HO)(CH3)2	C[5](C[5]C[4,5]CC)(S[5]C[4,5]OO)(OC)(H)	C(C[5]C[4,5]C[5]C)(H)3	C[5](C[4,5]C[4,5]O[4]C)(C[5]S[5]HO)(CH3)2{1|C<3>,1|O<2>,2|O<1>}	C[5](C[5]C[4,5]CC)(S[5]C[4,5]OO)(OC)(H){1|C<3>,1|C<4>,2|O<2>}	C(C[5]C[4,5]C[5]C)(H)3	107.7465	4.307	2	107.7465	18.550	2	107.7465	18.550	2	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,5]O[5,6]C[6])(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5,5,6]CC)(C[5]C[5,5]HO)(OH)(H)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,5]O[5,6]C[6])(C[5]C[5]HO)(CH3)2{2|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5,6]CC)(C[5]C[5,5]HO)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5,6]C[5]C)(H)3	110.8007	1.059	4	110.8007	1.122	4	111.0152	1.025	6	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5,5,6]CC)(C[5]C[5,6]HH)(OH)(H)	C(C[5]C[5,5,6]C[5]C)(H)3	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5,6]CC)(C[5]C[5,6]HH)(OH)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5,5,6]C[5]C)(H)3	111.4440	1.099	2	111.4440	1.207	2	111.0152	1.025	6	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(OH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5,5]C[5]C)(H)3	110.6735	4.543	2	110.6735	20.640	2	110.6735	20.640	2	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HO)(CH3)2{1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5,6]C[5]C)(H)3	110.0385	5.086	2	110.0385	25.870	2	110.0385	25.870	2	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,6]C[5]C)(C[5]C[5,6a]HH)(O[5]C[5,6a])(H)	C(C[5]C[5,6]C[5]2)(H)3	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O[5]H)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,7|H<1>}	C[5](C[5]C[5,6]C[5]C)(C[5]C[5,6a]HH)(O[5]C[5,6a])(H){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,6]C[5]2)(H)3	109.2240	0.000	1	109.2240	0.000	1	109.2240	0.000	1	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[3,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]HO)2(CH3)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[3,5]HO)2(CH3)2{1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.9484	3.390	16	111.0394	7.880	24	111.0394	7.880	24	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[3,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]HO)2(CH3)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[3,5]HO)2(CH3)2{1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.9350	1.192	4	111.0394	7.880	24	111.0394	7.880	24	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[3,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[3,5]HO)2(CH3)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[3,5]HO)2(CH3)2{1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CC)(OC)(H){1|O<2>,4|H<1>}	C(C[5]C[5]2C)(H)3	111.5080	1.088	4	111.0394	7.880	24	111.0394	7.880	24	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(OC)(H){2|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	111.7170	0.164	2	111.7170	0.027	2	111.7170	0.027	2	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(OC)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.2177	2.578	10	111.2177	6.648	10	111.2416	6.081	12	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6,6]HH)(C[5]C[5,6,6]HO)(CH3)2{2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CC)(OH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3610	2.650	2	111.3610	7.024	2	111.2416	6.081	12	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(OH)(H){1|C<3>,1|H<1>,5|C<4>}	C(C[5]C[5]2C)(H)3	109.9910	0.000	1	109.9910	0.000	1	110.9007	2.317	7	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CH3)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5]CC)(OC)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.0835	3.447	2	111.0835	11.883	2	110.9007	2.317	7	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)2(CH3)2	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HO)2(CH3)2{1|Cr<9>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]C[5]CC)(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.8590	0.948	2	110.8590	0.898	2	110.9007	2.317	7	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]HO)2(CH3)2	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]C[5]CC)(OSi)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]HO)2(CH3)2{1|Cr<9>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]C[5]CC)(OSi)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.2145	0.162	2	111.2145	0.026	2	110.9007	2.317	7	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.1900	0.000	1	108.4850	0.994	2	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	107.7800	0.000	1	108.4850	0.994	2	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.7200	0.000	2	109.7200	0.000	2	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.9180	0.000	1	108.9180	0.000	1	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.7480	0.000	1	109.7480	0.000	1	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.0160	0.000	1	108.0160	0.000	1	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC[6])(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC[6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	111.3270	0.385	4	111.3270	0.148	4	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	110.4319	2.774	10	110.2397	5.029	18	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(H)3	109.9995	1.484	8	110.2397	5.029	18	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	110.2495	5.407	2	110.2727	7.954	10	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	110.3197	2.883	6	110.2727	7.954	10	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]2C)(H)3	110.1550	0.873	2	110.2727	7.954	10	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.0140	0.000	1	110.0140	0.000	1	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.7810	0.000	1	108.7810	0.000	1	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.7075	1.433	2	111.7075	2.054	2	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]2C)(H)3	110.5870	0.000	1	110.5870	0.000	1	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HO)2(CC[6a]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HO)2(CC[6a]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.2865	0.541	2	109.2865	0.293	2	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CH3)2{1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.2105	0.275	2	110.2105	0.076	2	110.1507	3.986	48	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(OH)(H){2|C<4>,2|O<2>,3|H<1>}	C(C[5]C[5]3)(H)3	108.3750	0.000	1	108.3750	0.000	1	108.3750	0.000	1	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(O[5]C[5])(H){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[5]C[5]3)(H)3	113.0470	0.000	1	113.0470	0.000	1	113.0470	0.000	1	110.5599	5.352	108	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(OH)(H)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(OH)(H){1|C<3>,1|H<1>,5|C<4>}	C(C[5]C[5]2C)(OH)(H)2	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H)	C(C[5]C[5]2C)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(CC[3]HH)(H)2	112.5310	0.000	1	111.9315	0.719	2	109.7296	7.624	8	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H)	C(C[5]C[5]2C)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OSi)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(CC[3]HH)(H)2	111.3320	0.000	1	111.9315	0.719	2	109.7296	7.624	8	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	106.2620	0.000	2	106.2620	0.000	2	109.7296	7.624	8	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3){1|C<4>,1|H<1>}	C[5](C[5]C[5]CC)(C[5]O[5]CH)(OH)(H){1|H<1>,1|O<2>}	C(C[5]C[5]2C)(CH3)(H)2	111.2740	0.000	1	111.2740	0.000	1	109.7296	7.624	8	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)2(CCHH)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(OSi)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)2(CCHH)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(OSi)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	111.2525	2.764	2	111.2525	7.640	2	109.7296	7.624	8	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]HO)2(CCHH)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)2(CCHH)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	107.6710	0.000	1	107.6710	0.000	1	109.7296	7.624	8	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	110.7660	0.000	1	110.7660	0.000	1	109.9765	1.247	2	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	109.1870	0.000	1	109.1870	0.000	1	109.9765	1.247	2	109.7790	6.079	10	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:O-2:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(CCHH)(OH)(H)	110.0370	0.000	1	110.0370	0.000	1	110.0370	0.000	1	111.2260	2.827	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(OH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	112.4150	0.000	1	112.4150	0.000	1	112.4150	0.000	1	111.2260	2.827	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OH)(H)	C(C[5]C[5]2C)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(CCCH)(CH3)(H)	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:2:4:	4:4:2:1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:O-2:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO)	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]CH)(O[5]N[5])(CH3)	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C[5](C[5]C[5,5]C[5]C)(C[5]C[5]CH)(O[5]N[5])(CH3){2|O<2>,3|H<1>,4|C<4>}	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	112.8880	0.419	2	112.8880	0.175	2	112.8880	0.175	2	112.8880	0.175	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	110.4400	0.000	1	110.4400	0.000	1	110.4400	0.000	1	110.4400	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCH)(H){2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	110.3460	0.000	1	110.3460	0.000	1	110.9757	2.770	3	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCO)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]C[5]CH)(CH3)2{2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCO)(H){1|C<4>,2|C<3>}	C(C[5]C[5,5]C[5]C)(H)3	111.2905	2.224	2	111.2905	4.946	2	110.9757	2.770	3	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CH3)2	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]CC)(COO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]CH)(C[5]O[5]CH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]CC)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	112.6150	0.021	2	112.6150	0.000	2	112.6150	0.000	2	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]2C)(F)3	107.4910	0.291	2	107.4910	0.085	2	108.3978	1.359	4	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(F)3	109.3045	0.839	2	109.3045	0.704	2	108.3978	1.359	4	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	111.1990	6.740	2	111.1990	45.430	2	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]N)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]N)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.0200	0.226	2	111.0200	0.051	2	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.3735	0.214	2	111.0295	0.916	4	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.6855	1.493	2	111.0295	0.916	4	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.3283	1.070	24	111.3283	1.145	24	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]CN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.8475	5.181	2	110.8475	26.842	2	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	113.9900	1.877	2	113.9900	3.522	2	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.9240	0.000	1	112.9240	0.000	1	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(COO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)2{1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(COO)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.7880	1.334	4	111.7880	1.780	4	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CF3)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(CC[6a]O)(H){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	113.8390	0.836	2	113.8390	0.699	2	111.5782	3.321	43	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	106.7170	0.000	1	107.3215	0.731	2	107.9507	2.310	4	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	107.9260	0.000	1	107.3215	0.731	2	107.9507	2.310	4	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	107.0610	0.000	1	107.0610	0.000	1	107.9507	2.310	4	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	110.0990	0.000	1	110.0990	0.000	1	107.9507	2.310	4	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:C-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(C)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(C){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.0925	6.092	2	111.0925	37.109	2	111.0925	37.109	2	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.0370	4.418	4	110.0370	19.518	4	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NC[5]Zn)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NC[5]Zn)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.5514	5.083	8	110.5514	25.837	8	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(H){1|C<1>,1|N<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	108.7835	5.561	2	109.7603	26.676	14	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.9566	5.702	8	109.7603	26.676	14	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.8560	5.355	4	109.7603	26.676	14	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	109.9848	4.534	12	109.9848	20.555	12	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiC)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.1410	3.707	6	110.1410	13.743	6	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.5092	5.407	4	110.6418	23.696	8	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.7742	5.099	4	110.6418	23.696	8	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	110.7968	0.246	4	110.7968	0.061	4	110.1819	19.171	56	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	Si[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)2	C[5](Si[5]O[5]CC)(C[5]C[5]CC)(CCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[6a]O[5]H)(C[5]Si[5]CH)(CH3)2{2|C<3>,2|C<4>}	C[5](Si[5]O[5]CC)(C[5]C[5]CC)(CCH)(H){1|C<3>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.5455	1.804	2	111.5455	3.254	2	111.5455	3.254	2	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]CH)(CCC)(H){2|C<4>,5|H<1>}	C(C[5]C[5]3)(H)3	113.4910	0.170	2	113.4910	0.029	2	113.4910	0.029	2	110.7107	11.755	118	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:2:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(OSi)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHO)(CH3){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCH)(H){2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(OSi)(H)2	113.1370	0.000	1	113.1370	0.000	1	113.1370	0.000	1	113.1370	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3){1|S<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(C[5]C[5]2C)(CHN)(H)2	109.9130	0.000	1	109.9130	0.000	1	109.9130	0.000	1	111.2545	3.599	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H){4|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	111.2545	3.599	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	113.1620	0.000	1	113.1355	0.001	2	113.1355	0.001	2	114.1110	2.330	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C[5](C[5]C[5,6]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	113.1090	0.000	1	113.1355	0.001	2	113.1355	0.001	2	114.1110	2.330	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	113.8250	0.000	1	113.8250	0.000	1	115.0865	3.183	2	114.1110	2.330	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|C<4>,5|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	116.3480	0.000	1	116.3480	0.000	1	115.0865	3.183	2	114.1110	2.330	4	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CO)(CH3)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(COO)(OH)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CO)(CH3)2{3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(COO)(OH){1|H<1>,3|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	112.4595	1.756	2	112.4595	3.083	2	112.4595	3.083	2	112.0618	1.082	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CH3)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)(OH){4|H<1>}	C(C[5]C[5]2C)(H)3	112.0205	0.647	2	112.0205	0.419	2	112.0205	0.419	2	112.0618	1.082	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:2:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3)	C[5](C[5]C[5]O[5]H)(C[5]C[5]2C)(C[5]C[5]C)(OH)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]CH)(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]2C)(C[5]C[5]C)(OH){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]3)(H)3	111.3490	0.000	1	111.3490	0.000	1	111.3490	0.000	1	112.0618	1.082	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)2{1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.0735	2.121	2	112.0735	4.497	2	112.0735	4.497	2	112.0735	4.497	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.8670	0.000	1	109.8670	0.000	1	109.8670	0.000	1	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdC)(CH3){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.5867	1.760	8	111.5867	3.098	8	111.9125	2.836	24	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NMnC)(CH3){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.0980	1.640	12	112.0980	2.689	12	111.9125	2.836	24	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnC)(CH3){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.0072	2.055	4	112.0072	4.225	4	111.9125	2.836	24	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	111.8550	0.000	1	113.3559	0.595	7	113.3559	0.595	7	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(H)3	113.6230	0.484	5	113.3559	0.595	7	113.3559	0.595	7	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2C)(H)3	113.5210	0.000	1	113.3559	0.595	7	113.3559	0.595	7	112.1643	2.760	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(CNO)(H)2	109.9406	0.415	5	109.9406	0.172	5	109.7910	1.333	7	109.7910	1.333	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]2C)(COO)(H)2	111.2770	0.000	1	109.4170	6.919	2	109.7910	1.333	7	109.7910	1.333	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N[5]-3:C-4:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5]Co)(CH3){1|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]2C)(COO)(H)2	107.5570	0.000	1	109.4170	6.919	2	109.7910	1.333	7	109.7910	1.333	7	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:3:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-3:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO)	C(C[5]C[5]2C)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]O)(CHHO){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(CC[3]HH)(H)2	118.8540	0.000	1	118.8540	0.000	1	118.8540	0.000	1	118.8540	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H)	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3){3|H<1>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[3,5]C[5]C)(H)3	110.8310	0.000	1	110.8310	0.000	1	110.8310	0.000	1	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CH3)2{1|O<2>,3|C<4>,3|H<1>}	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CO)(CH3)(H){2|C<4>,2|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	111.6472	2.477	4	111.6472	6.135	4	111.6472	6.135	4	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3)	C[5](C[6]C[5,6]C[6]H)(C[5]C[5,5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(H)3	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3){4|C<4>,5|H<1>}	C[5](C[6]C[5,6]C[6]H)(C[5]C[5,5]CC)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,3|O<2>,5|H<1>}	C(C[5]C[5,5]C[5]C)(H)3	112.6600	0.000	1	112.6600	0.000	1	112.6600	0.000	1	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H)	C(C[5]C[5,6,6]C[5]C)(H)3	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(CH3)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5]C[5,6,6]C[5]C)(H)3	111.9105	4.536	2	111.9105	20.576	2	111.9105	20.576	2	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]C)(H)3	114.1960	0.000	1	114.1960	0.000	1	114.1960	0.000	1	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5,6]CH)(C[6]C[6]2H)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H)	C(C[5]C[5,6]C[5]C[6])(H)3	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5,6]CH)(C[6]C[6]2H)(CH3){2|C<3>,4|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(C[5]C[5,6]C[5]C[6])(H)3	114.4995	0.131	2	114.4995	0.017	2	114.4995	0.017	2	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(C[5]C[5]2C)(H)3	113.0510	0.260	2	113.0510	0.068	2	113.0510	0.068	2	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	114.4830	0.000	1	114.4830	0.000	1	111.6860	8.018	7	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){1|C<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.7700	3.145	2	110.7715	7.954	4	111.6860	8.018	7	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	109.7730	3.159	2	110.7715	7.954	4	111.6860	8.018	7	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5]HH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]CC)(CC[6]HH)(H){2|C<4>,2|O<1>,4|H<1>}	C(C[5]C[5]2C)(H)3	112.1165	3.565	2	112.1165	12.706	2	111.6860	8.018	7	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	115.2080	1.748	2	115.2080	3.055	2	115.2080	3.055	2	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C(C[5]C[5]2C)(F)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(F)3	107.5340	0.000	1	107.5340	0.000	1	107.5340	0.000	1	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CH)(C[5]C[5]CH)(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	113.7915	1.119	2	113.7915	1.253	2	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	110.7450	0.000	1	110.7450	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	110.3330	0.000	1	110.3330	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(H)3	110.5080	0.000	1	110.5080	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(H){2|C<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	112.0647	1.621	6	112.0647	2.629	6	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	114.6393	1.045	4	114.6393	1.091	4	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CO)(CH3)(H){4|H<1>}	C(C[5]C[5]2C)(H)3	113.0220	0.423	2	113.0220	0.179	2	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|N<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H){1|N<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.7635	0.192	2	111.3750	0.786	4	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|N<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(H){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.9865	1.310	2	111.3750	0.786	4	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]CC)2(CCHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)2(CCHH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.7765	1.300	2	111.7765	1.691	2	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	114.3560	0.000	2	114.3560	0.000	2	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.1090	0.000	1	110.1090	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.4280	0.000	1	110.4280	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.4240	0.000	1	112.4240	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CF3)(CH3){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	117.4780	0.000	1	117.4780	0.000	1	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CH3)2{2|C<4>}	C[5](C[5]C[5]CC)(C[5]O[5]CC)(CHHO)(H){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	111.7920	2.600	4	111.7920	6.758	4	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)2(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)2(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]2C)(H)3	113.5785	1.139	2	113.5785	1.298	2	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)2(CH3)2	C[5](C[5]C[5]CC)2(CC[6]HH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)2(CH3)2{2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)2(CC[6]HH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.6575	1.925	2	110.6575	3.707	2	112.4325	3.916	37	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O){2|H<1>,2|O<2>}	C(C[5]C[5]2C)(H)3	112.5170	0.549	2	112.5170	0.301	2	113.8330	2.444	4	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	115.1490	0.320	2	115.1490	0.102	2	113.8330	2.444	4	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[5]CC)(C[5]N[5]HH)(C[6]C[6]2H)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CH3)2{1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(C[6]C[6]2H)(H){1|C<3>,1|N<3>,1|O<1>,1|S<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	113.4210	2.058	2	113.4210	4.234	2	113.4210	4.234	2	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NH3)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NH3)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	110.7150	2.445	4	110.7150	5.978	4	111.0500	11.088	6	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(H)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(H){1|C<4>,1|N<4>,2|H<1>}	C(C[5]C[5]2C)(H)3	111.7200	6.013	2	111.7200	36.159	2	111.0500	11.088	6	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]2C)(C[5]O[5]HO)(H)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){2|O<2>,3|C<4>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]2C)(C[5]O[5]HO)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C(C[5]C[5]3)(H)3	111.2405	0.135	2	111.2405	0.018	2	111.2405	0.018	2	112.3501	5.249	74	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HO)(CHHO)(CH3){1|H<1>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(OH)(H)2	109.2660	0.000	1	109.2660	0.000	1	109.2660	0.000	1	109.2660	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H)	C(C[5]C[3,5]C[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3){3|H<1>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[3,5]C[5]C)(C[5]C[5]O[5]H)(H)2	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:C-4:C-4:	C[6]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3)	C[5](C[6]C[5,6]C[6]H)(C[5]C[5,5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3){4|C<4>,5|H<1>}	C[5](C[6]C[5,6]C[6]H)(C[5]C[5,5]CC)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,3|O<2>,5|H<1>}	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	116.1670	0.000	1	116.1670	0.000	1	116.1670	0.000	1	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H)	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	108.2420	0.000	1	108.2420	0.000	1	108.2420	0.000	1	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	114.8030	1.418	2	114.8030	2.012	2	114.8030	2.012	2	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	112.3190	0.000	1	112.3190	0.000	1	114.0385	2.875	4	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2C)(CC[6]HH)(H)2	112.8450	0.000	1	112.8450	0.000	1	114.0385	2.875	4	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	115.4950	0.000	2	115.4950	0.000	2	114.0385	2.875	4	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	114.7300	0.000	1	114.7300	0.000	1	114.0867	8.820	7	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	114.2543	1.316	3	114.2543	1.733	3	114.0867	8.820	7	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	108.0910	0.000	1	108.0910	0.000	1	114.0867	8.820	7	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	115.7220	0.000	1	115.7220	0.000	1	114.0867	8.820	7	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	117.3010	0.000	1	117.3010	0.000	1	114.0867	8.820	7	113.8931	6.854	16	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	113.4280	0.000	1	113.4280	0.000	1	113.4280	0.000	1	113.4280	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<3>,2|H<1>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[5]C[3,5]C[5]C)(H)3	112.9153	0.517	4	113.2477	0.980	20	113.3280	1.119	24	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<4>,2|H<1>}	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[5]C[3,5]C[5]C)(H)3	113.3308	1.073	16	113.2477	0.980	20	113.3280	1.119	24	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH)	C(C[5]C[3,5]C[5]C)(H)3	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CH3)2{1|C<4>,2|H<1>}	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH){2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[3,5]C[5]C)(H)3	113.7297	1.455	4	113.7297	2.116	4	113.3280	1.119	24	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CO)(C[5]O[5]HH)(CH3)2{1|C<3>,1|O<2>}	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	114.9615	2.449	2	114.9615	5.996	2	114.9615	5.996	2	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.2753	0.773	6	112.2753	0.597	6	113.0526	2.694	31	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C(C[5]C[5]2C)(H)3	112.0218	0.599	5	113.0712	2.965	23	113.0526	2.694	31	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.8355	1.404	8	113.0712	2.965	23	113.0526	2.694	31	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C(C[5]C[5]2C)(H)3	113.6410	2.414	2	113.0712	2.965	23	113.0526	2.694	31	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CH3)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	113.8203	2.174	8	113.0712	2.965	23	113.0526	2.694	31	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	115.1710	0.014	2	115.1710	0.000	2	113.0526	2.694	31	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH)	C(C[5]C[5]3)(H)3	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(C[5]C[5]HO)(CH3){1|C<3>,2|C<4>,5|H<1>}	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH){1|C<4>,2|O<2>,4|H<1>}	C(C[5]C[5]3)(H)3	114.1540	0.000	1	114.1540	0.000	1	114.1540	0.000	1	113.2514	2.116	58	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C(C[5]C[5]2C)(OH)(H)2	110.6990	0.000	1	110.6990	0.000	1	110.6990	0.000	1	110.6990	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:2:	4:3:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-3:H-1:H-1:	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.3167	2.598	4	112.3167	6.748	4	112.3890	4.071	28	112.4324	3.647	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.4010	1.974	24	112.4010	3.897	24	112.3890	4.071	28	112.4324	3.647	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.7365	0.955	4	112.7365	0.912	4	112.7365	0.912	4	112.4324	3.647	32	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C(C[5]C[5,6]C[5]C)(H)3	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	110.5150	0.000	2	110.5150	0.000	2	110.5150	0.000	2	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(H)3	112.1930	0.000	2	112.1930	0.000	2	112.1930	0.000	2	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(CH3){1|C<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.5197	3.558	6	111.5197	12.660	6	111.0853	10.501	10	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COOU)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CH3)2{4|H<1>}	C(C[5]C[5]2C)(H)3	110.5140	3.761	3	110.5140	14.148	3	111.0853	10.501	10	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(H)3	110.1930	0.000	1	110.1930	0.000	1	111.0853	10.501	10	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]CN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CH)(C[5]C[5]CN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.7955	3.234	2	111.7955	10.456	2	112.2418	3.606	6	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3){1|N<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	112.4650	1.525	4	112.4650	2.325	4	112.2418	3.606	6	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]C[6]C)(C[5]C[5]BrH)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(C[6]C[6]2O)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]C[6]C)(C[5]C[5]BrH)(CH3)2{1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(C[6]C[6]2O)(CH3){1|Br<1>,2|C<4>,7|H<1>}	C(C[5]C[5]2C)(H)3	114.6630	1.044	2	114.6630	1.089	2	114.6630	1.089	2	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdHH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdHH)(CH3){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.6030	2.663	4	111.6030	7.091	4	111.8385	7.047	24	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiHH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiHH)(CH3){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	113.0072	3.514	6	113.0072	12.348	6	111.8385	7.047	24	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(CH3){1|N<4>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.6615	3.419	2	111.6615	11.689	2	111.8385	7.047	24	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnHH)(CH3)	C(C[5]C[5]2C)(H)3	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnHH)(CH3){1|N<3>,3|H<1>}	C(C[5]C[5]2C)(H)3	111.3622	2.260	12	111.3622	5.108	12	111.8385	7.047	24	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3)	C[5](C[5]C[5]CH)(C[5]C[5]CN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	116.5630	0.000	1	116.5630	0.000	1	115.1007	4.428	3	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C-4:N-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NH3){1|N<4>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	114.3695	2.377	2	114.3695	5.648	2	115.1007	4.428	3	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(C[6]C[6]2O)(CH3)	C[5](C[5]C[5]C[6]C)(C[5]C[5]BrH)(CH3)2	C(C[5]C[5]2C[6])(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(C[6]C[6]2O)(CH3){1|Br<1>,2|C<4>,7|H<1>}	C[5](C[5]C[5]C[6]C)(C[5]C[5]BrH)(CH3)2{1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C[6])(H)3	108.6840	0.000	1	108.6840	0.000	1	108.6840	0.000	1	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCdHH)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	114.4760	1.758	2	114.4760	3.090	2	115.0457	2.035	12	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NNiHH)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	113.2713	0.116	3	113.2713	0.013	3	115.0457	2.035	12	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NPtHH)(CH3){1|N<4>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	114.5880	0.000	1	114.5880	0.000	1	115.0457	2.035	12	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:1:1:1:	C[5]-4:C[5]-4:N-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnHH)(CH3)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	C(C[5]C[5]2N)(H)3	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NZnHH)(CH3){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	C(C[5]C[5]2N)(H)3	116.1990	0.443	6	116.1990	0.196	6	115.0457	2.035	12	112.5436	7.669	62	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:2:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O-2:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C(C[5]C[5]2C)(OH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C(C[5]C[5]2C)(OH)(H)2	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	111.1690	0.000	2	111.1690	0.000	2	111.1690	0.000	2	114.7034	12.749	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	115.8110	0.000	2	115.8110	0.000	2	115.8110	0.000	2	114.7034	12.749	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C(C[5]C[5]2C)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C(C[5]C[5]2C)(CC[3]HH)(H)2	119.5570	0.000	1	119.5570	0.000	1	119.5570	0.000	1	114.7034	12.749	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	4:4:4:4:	4:4:4:4:	4:4:2:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:C-4:	C[3]-4:C[5]-4:O-2:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	117.5300	0.000	1	117.5300	0.000	1	117.5300	0.000	1	117.5300	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	5:3:4:4:	4:4:1:1:	4:1:1:1:	C[3,3,6]-5:N[5]-3:C[5]-4:C-4:	C[5]-4:C[5,6]-4:H-1:H-1:	C[5]-4:F-1:F-1:F-1:	C[5](C[3,3,6]O[3,3]O[3,6]O[3]O[6])(N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)	C[5](C[5]C[3,3,6]N[5]C)(C[5,6]C[5,6]2H)(H)2	C(C[5]C[3,3,6]C[5]N[5])(F)3	C[5](C[3,3,6]O[3,3]O[3,6]O[3]O[6])(N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3){1|C<4>,2|C<2>,2|H<1>,3|C<3>}	C[5](C[5]C[3,3,6]N[5]C)(C[5,6]C[5,6]2H)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|O<2>,2|O<3>}	C(C[5]C[3,3,6]C[5]N[5])(F)3	108.1450	0.000	2	108.1450	0.000	2	108.1450	0.000	2	108.1450	0.000	2	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	6:4:4:1:	3:4:1:1:	4:4:1:1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C[5,6]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,21x6])(C[5]C[5,6]HH)(CCHH)(H)	C[5](C[5,6]C[5x3,6x5,21x6]C[6])(C[5]C[5x3,6x5,20x6]CH)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,21x6])(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,4|H<1>,5|B<6>}	C[5](C[5,6]C[5x3,6x5,21x6]C[6])(C[5]C[5x3,6x5,20x6]CH)(H)2{1|Si<4>,1|C<3>,6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	115.7630	2.818	3	115.7630	7.943	3	115.7630	7.943	3	115.7630	7.943	3	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	6:4:4:1:	4:3:1:1:	4:1:1:1:	Ge[3x5]-6:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:H-1:H-1:H-1:	C[5](Ge[3x5]N[5,6]2O[5]3)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]Ge[3x5]CH)(C[5]O[5]O)(H)2	C(C[5]Ge[3x5]C[5]H)(H)3	C[5](Ge[3x5]N[5,6]2O[5]3)(C[5]C[5]HH)(CH3)(H){1|O<1>,6|C<3>}	C[5](C[5]Ge[3x5]CH)(C[5]O[5]O)(H)2{2|N<3>,2|O<2>}	C(C[5]Ge[3x5]C[5]H)(H)3	115.7390	0.000	1	115.7390	0.000	1	115.7390	0.000	1	115.7390	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	6:4:4:1:	4:3:1:1:	4:4:1:1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]C)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H){1|C<3>,4|H<1>,5|B<6>}	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]C)(H)2{6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	113.1185	1.627	4	113.1185	2.648	4	113.1810	2.006	5	113.1810	2.006	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	6:4:4:1:	4:3:1:1:	4:4:1:1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]O)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H){1|O<1>,4|H<1>,5|B<6>}	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]O)(H)2{6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	113.4310	0.000	1	113.4310	0.000	1	113.1810	2.006	5	113.1810	2.006	5	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	6:4:4:1:	4:4:1:1:	4:4:1:1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]P[5]HH)(CCHH)(H)	C[5](P[5]C[5x3,6x5,20x6]C[6a]O)(C[5]C[5x3,6x5,20x6]CH)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]P[5]HH)(CCHH)(H){1|C<3>,1|O<1>,4|H<1>,5|B<6>}	C[5](P[5]C[5x3,6x5,20x6]C[6a]O)(C[5]C[5x3,6x5,20x6]CH)(H)2{2|C<3>,6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	111.6020	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122
474	474	490	0:SP3_SP3_SP3	C[5]	C[5]	C	6:4:4:1:	4:4:3:1:	4:4:1:1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[6a]C[5]H)(CCHH)(H)	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]HH)(C[6a]C[6a]2)(H)	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[6a]C[5]H)(CCHH)(H){2|C<3>,5|B<6>,6|H<1>}	C[5](C[5]C[5x3,6x5,20x6]CH)(C[5]C[5x3,6x5,20x6]HH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,6|B<6>}	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	111.5880	0.000	1	111.5880	0.000	1	111.5880	0.000	1	111.5880	0.000	1	113.5302	6.189	17478	113.6416	7.619	30122